GENERAL INFO
Title:
4_Me
Browse item:
https://iochem-bd.iciq.es:443/browse/handle/100/5623
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Fernández, Víctor
Formula:
C 36 H 29 Ir 1 N 3 O 1 S 2
Calculation type:
Geometry optimization Minimum
Method(s):
RwB97XD - Grimme-D2
Temperature
298.150 K
Pressure
1.00000 atm
ATOM INFO
Atomic coordinates [Å]
(optimized)
MOLECULAR INFO
Charge / Multiplicity:
1 1
Polarizable Continuum Model (PCM)
Model:
PCM (using non-symmetric T matrix)
Atomic radii
SMD-Coulomb.
Solvent
Methanol
Eps= 32.613000
Eps(inf)= 1.765709
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2529.39739093
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-2.4645
-4.9431
-3.7972
6.7027
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-224.8487
-222.9647
-248.4469
15.5710
11.4988
15.7786
JOB
|
Energies
Energy
Value
Units
SCF Done:
-2529.39739093
Eh
Zero-point correction
0.569628
Eh
Thermal correction to Energy
0.606287
Eh
Thermal correction to Enthalpy
0.607231
Eh
Thermal correction to Gibbs Free Energy
0.501024
Eh
Sum of electronic and zero-point Energies
-2528.827762
Eh
Sum of electronic and thermal Energies
-2528.791104
Eh
Sum of electronic and thermal Enthalpies
-2528.790160
Eh
Sum of electronic and thermal Free Energies
-2528.896367
Eh
IR spectrum
Selected frequency:
.... select ....
Base
21.1812
26.2330
28.0017
32.1998
43.1847
47.6928
52.9616
56.0695
95.0211
96.6744
99.5434
107.9643
116.7625
132.2095
139.9200
145.0933
146.6425
148.9900
155.4218
162.3639
171.6269
174.3408
181.0975
201.9119
206.0654
208.4876
222.4209
231.1867
245.4318
255.9110
261.2445
265.1990
311.2445
313.2569
321.5425
329.9232
341.2416
346.3452
349.4891
355.6999
357.7643
392.3625
397.8469
410.9680
422.3973
433.9692
436.7889
440.6661
443.0331
460.3437
466.7443
475.5046
507.1941
512.9282
516.5077
527.2077
540.9835
581.9859
601.4963
604.5238
605.9912
608.7659
658.5757
660.4779
663.9330
672.8960
674.8390
681.6882
686.9962
697.3849
717.3952
719.8983
747.0758
748.4869
761.2040
771.0161
773.5223
779.1775
781.6928
783.0226
793.6310
795.7038
805.9958
838.0809
839.1478
844.0890
845.4967
851.9170
896.8423
902.8915
903.6486
918.2574
937.2307
970.9931
976.2641
990.0827
997.8441
999.2997
1000.5048
1004.0906
1015.3767
1022.5385
1024.1001
1033.6873
1042.1664
1048.5261
1049.8759
1054.9787
1056.8611
1062.8399
1070.0881
1071.0935
1087.5050
1090.3164
1092.9183
1098.5644
1102.1206
1106.9818
1112.7813
1119.8450
1130.1249
1165.7577
1166.7089
1169.4716
1195.3865
1196.7284
1198.3828
1198.7884
1198.8853
1209.6061
1213.4867
1277.7577
1295.0753
1298.9311
1306.8216
1309.0767
1309.6283
1324.3109
1330.0295
1341.6520
1342.9209
1351.0368
1351.6331
1352.4252
1354.8192
1373.0601
1377.7420
1427.6106
1437.0693
1443.2695
1446.4664
1450.9044
1472.5913
1476.4562
1482.5046
1487.6248
1494.5852
1496.1801
1499.1013
1504.4531
1506.3538
1507.6041
1508.1362
1511.0537
1515.2540
1523.7946
1524.9423
1537.9943
1551.2997
1563.0295
1632.4365
1633.8475
1642.5624
1645.5895
1657.4767
1668.6416
1672.4876
1683.0572
1689.4813
1691.2731
1731.3587
3067.6945
3067.7557
3071.1514
3079.2720
3110.3400
3134.1921
3134.3480
3156.6561
3156.7811
3158.3643
3162.2801
3210.4116
3212.4375
3213.7924
3215.8786
3215.9968
3218.0199
3226.1194
3230.1823
3242.3104
3243.1959
3247.5710
3248.1411
3249.2779
3256.9801
3260.4180
3265.7646
3274.5687
3303.1088
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-1.1452
-4.1688
-3.5379
5.5863
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-230.3941
-221.0751
-246.6900
15.5219
8.9513
10.6841
Report data
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