GENERAL INFO
Title:
b-M-4+_Optimisation_and_Frequency_Calculation
Browse item:
https://iochem-bd.iciq.es:443/browse/handle/100/214
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Serapian, Stefano
Formula:
C 16 H 28 Ir 1 O 2
Calculation type:
Geometry optimization Minimum
Method(s):
RPBEPBE
Temperature
298.150 K
Pressure
1.00000 atm
ATOM INFO
Atomic coordinates [Å]
(optimized)
MOLECULAR INFO
Charge / Multiplicity:
1 1
JOB
|
Energies
Energy
Value
Units
SCF Done:
-880.737464017
Eh
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-3.1948
12.2117
-9.2065
15.6235
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-117.7169
-72.2636
-82.3082
-14.2455
3.8254
-22.1477
JOB
|
Energies
Energy
Value
Units
SCF Done:
-880.737464017
Eh
Zero-point correction
0.409618
Eh
Thermal correction to Energy
0.430290
Eh
Thermal correction to Enthalpy
0.431235
Eh
Thermal correction to Gibbs Free Energy
0.359067
Eh
Sum of electronic and zero-point Energies
-880.327846
Eh
Sum of electronic and thermal Energies
-880.307174
Eh
Sum of electronic and thermal Enthalpies
-880.306229
Eh
Sum of electronic and thermal Free Energies
-880.378397
Eh
IR spectrum
Selected frequency:
.... select ....
Base
30.1887
35.9952
51.3194
63.1999
77.3779
91.2966
102.3245
109.4509
133.8747
154.6256
163.0603
172.9908
175.8075
178.3481
191.3665
192.0735
254.9144
262.4197
281.3121
289.7901
333.7752
398.2697
410.0572
492.1970
499.1250
535.3643
564.2998
565.4518
578.5528
673.0182
676.5858
681.6648
683.5201
775.2325
793.3493
812.8718
814.3562
815.4845
819.7716
830.6499
836.4008
845.3368
849.3099
871.8940
893.4018
902.5526
904.1719
917.6139
918.3232
918.8863
949.4336
953.0408
954.6257
969.1836
988.0185
988.9333
993.6963
994.7670
999.8681
1034.8994
1036.3131
1057.9077
1077.4314
1116.2488
1117.2699
1146.3429
1147.0180
1152.2299
1157.3832
1170.9110
1171.9974
1174.3692
1199.9743
1207.5176
1210.2225
1217.1071
1226.7690
1235.2985
1239.8305
1275.9116
1276.8574
1283.9670
1290.6772
1306.0199
1307.6180
1314.0268
1317.3132
1323.2067
1324.6999
1338.2237
1341.3095
1345.1808
1347.8807
1414.8271
1421.7875
1436.2792
1437.1706
1439.0435
1442.1897
1446.9661
1448.2606
1449.1534
1462.5982
1469.2834
1470.9651
1476.6219
1482.3859
2960.1150
2960.9163
2976.7037
2976.8953
2993.3470
2996.9986
2997.5353
2998.7068
2999.0656
3001.5995
3006.8818
3007.2867
3008.8615
3010.0870
3018.0868
3021.9214
3032.9698
3035.9867
3042.3625
3048.2834
3048.7177
3050.1201
3060.3086
3060.4230
3068.0246
3068.7609
3072.9160
3075.4805
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-3.1779
12.1300
-9.1318
15.5121
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-117.3807
-72.8198
-82.8085
-14.5440
3.1412
-22.2222
Report data
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