GENERAL INFO
Title:
Int4ab
Browse item:
https://iochem-bd.iciq.es:443/browse/handle/100/5542
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
de Orbe, M. Elena
Formula:
C 20 H 25 Au 1 P 1
Calculation type:
Geometry optimization Minimum
Method(s):
RM06
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
Dichloromethane
Eps= 8.930000
Eps(inf)= 2.028346
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1253.48192594
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
9.9967
-2.2837
2.0162
10.4506
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-2.4040
-136.7074
-135.5487
-13.7037
-5.3665
0.6249
JOB
|
Energies
Energy
Value
Units
SCF Done:
-1253.48192594
Eh
Zero-point correction
0.391028
Eh
Thermal correction to Energy
0.415788
Eh
Thermal correction to Enthalpy
0.416732
Eh
Thermal correction to Gibbs Free Energy
0.332899
Eh
Sum of electronic and zero-point Energies
-1253.090898
Eh
Sum of electronic and thermal Energies
-1253.066138
Eh
Sum of electronic and thermal Enthalpies
-1253.065194
Eh
Sum of electronic and thermal Free Energies
-1253.149026
Eh
IR spectrum
Selected frequency:
.... select ....
Base
17.2173
21.9675
29.4881
39.6312
45.1179
56.3885
71.1850
83.4126
95.9920
118.4591
125.7367
134.7952
152.2860
161.1229
175.6384
200.1367
203.6724
220.7286
232.6154
237.8479
247.0803
252.8900
262.5431
269.0900
336.9963
345.0474
390.9376
401.8074
409.9844
427.7105
448.2876
480.8873
506.4547
542.9083
562.8881
615.1477
621.3429
644.2777
661.7112
674.3717
699.1176
705.7839
731.6705
759.6850
766.5724
770.7170
790.0725
791.6792
797.8733
833.4482
850.2159
856.8320
865.5174
867.4776
884.6981
921.2070
956.6764
963.2386
964.9420
966.8196
971.6117
981.4996
995.7069
1000.7367
1002.6111
1008.6288
1010.7123
1030.1099
1036.0318
1053.7179
1060.5484
1092.4892
1102.0091
1125.4811
1154.3364
1167.9435
1172.4826
1183.5781
1189.4227
1215.0182
1285.1173
1309.8671
1317.8488
1319.4860
1322.8819
1335.6395
1336.7424
1351.1890
1355.8317
1360.1509
1386.6049
1397.1902
1410.7648
1424.8119
1428.9863
1435.6687
1437.6552
1438.2977
1448.6672
1450.1572
1471.3990
1476.0965
1492.0268
1525.8795
1555.6468
1619.7349
1629.0150
1650.6354
1656.9757
1663.8551
2988.4389
3031.6742
3039.4450
3042.2888
3042.9053
3071.1753
3103.7652
3117.7457
3140.1027
3141.3292
3142.6899
3150.1324
3151.1276
3154.1574
3164.8258
3168.1971
3180.8457
3186.4211
3199.3660
3200.7087
3203.1742
3211.8127
3218.6993
3233.9827
3236.7615
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
9.9967
-2.2837
2.0162
10.4506
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-2.4040
-136.7074
-135.5487
-13.7037
-5.3666
0.6249
Report data
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