GENERAL INFO
Title:
/Gold metallocarbene
Browse item:
https://iochem-bd.iciq.es:443/browse/handle/100/903
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Besora, Maria
Formula:
C 30 H 40 Au 1 N 2 O 2
Calculation type:
Geometry optimization Minimum
Method(s):
RB97D - Grimme-D2
Temperature
298.150 K
Pressure
1.00000 atm
ATOM INFO
Atomic coordinates [Å]
(optimized)
MOLECULAR INFO
Charge / Multiplicity:
1 1
Full point group
Full point group
C1
NOp
1
Polarizable Continuum Model (PCM)
Model:
PCM (using non-symmetric T matrix)
Atomic radii
SMD-Coulomb.
Solvent
Benzene
Eps= 2.270600
Eps(inf)= 2.253301
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1561.81065786
Eh
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
2.1969
1.2996
0.0358
2.5527
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-162.1474
-207.0668
-183.7623
-0.2785
-12.6192
0.6186
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1561.81065786
Eh
Zero-point correction
0.628784
Eh
Thermal correction to Energy
0.667178
Eh
Thermal correction to Enthalpy
0.668122
Eh
Thermal correction to Gibbs Free Energy
0.557659
Eh
Sum of electronic and zero-point Energies
-1561.181874
Eh
Sum of electronic and thermal Energies
-1561.143480
Eh
Sum of electronic and thermal Enthalpies
-1561.142536
Eh
Sum of electronic and thermal Free Energies
-1561.252999
Eh
IR spectrum
Selected frequency:
.... select ....
Base
15.6728
28.5021
31.4689
36.1979
44.4343
47.7384
53.9226
63.8533
65.9327
71.5880
73.3118
80.9141
89.0636
101.3839
104.6392
115.8252
132.4114
140.6219
144.0488
145.1173
158.5614
175.7455
177.1966
185.3875
196.7801
212.6825
227.9319
235.3797
238.2924
243.8533
251.8577
256.8505
265.9585
269.2816
270.2607
272.8115
280.2931
287.3959
293.8123
305.6005
318.6963
319.9789
322.8989
325.7558
329.4133
342.5558
345.6568
397.5556
408.4618
421.4104
436.0676
444.2841
444.4171
472.4374
508.2796
519.5572
522.3689
543.8495
570.8707
572.7129
585.1079
607.5409
621.7864
627.5165
633.7325
642.4059
653.1311
700.2315
711.2716
726.3209
732.8006
738.7700
750.2289
759.5262
796.5672
797.0674
798.1273
798.8454
809.1193
828.9030
858.3025
872.7599
875.2862
899.5532
899.6421
912.1151
914.5869
918.0701
923.2212
927.4110
932.0129
940.6471
947.6012
948.0618
948.7159
954.1619
962.2138
964.1242
966.0084
990.9487
1042.6236
1047.5665
1061.2654
1067.1244
1073.0735
1085.7771
1095.9235
1096.9245
1098.0699
1099.3592
1115.6360
1127.6647
1139.3797
1153.7168
1155.0944
1155.9528
1166.1267
1170.0579
1179.9214
1181.4067
1185.4843
1203.2938
1211.4683
1235.4285
1253.6215
1259.1675
1261.9548
1295.3911
1308.2497
1308.5957
1308.9342
1314.1862
1315.2616
1326.2985
1327.8751
1340.8936
1352.5671
1378.2028
1381.2016
1386.2598
1386.4889
1388.0044
1391.3307
1394.8416
1395.5501
1405.2791
1406.6408
1408.1037
1415.2502
1428.9471
1459.0779
1459.9061
1464.3656
1465.7698
1467.1668
1467.2801
1468.7057
1469.5404
1471.0910
1471.2829
1473.0305
1477.1126
1478.2905
1478.4669
1479.4795
1481.3393
1486.4761
1487.5344
1488.8342
1490.8551
1493.7460
1495.2685
1503.7943
1535.1044
1597.0699
1597.9270
1600.0045
1600.6428
1677.9567
2957.5648
2959.4824
2960.1495
2961.4917
2964.4565
2964.4944
2966.2378
2966.6350
2999.6973
3001.7941
3007.6461
3017.3493
3023.4186
3042.6594
3044.4934
3044.8301
3046.6950
3048.7165
3050.4335
3050.8615
3050.8770
3052.6235
3052.8732
3053.2560
3053.5142
3057.4090
3058.5537
3067.1471
3068.2661
3086.7977
3114.0675
3125.9329
3128.9102
3144.2185
3146.5542
3147.8983
3151.8318
3159.4942
3239.1290
3256.8337
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
2.3358
1.1185
-0.0495
2.5902
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-161.1763
-205.6008
-186.6776
-2.7214
-12.2489
4.8930
Report data
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