GENERAL INFO
Title:
000110011
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/89162
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 18 H 20 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:
0 1
Full point group
Full point group
C1
NOp
1
JOB
|
Energies
Energy
Value
Units
SCF Done:
-847.211996245
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
0.6003
1.7899
-0.2021
1.8987
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-128.4320
-102.7527
-119.1442
8.5053
6.8615
-2.3898
JOB
|
Energies
Energy
Value
Units
SCF Done:
-847.212064654
Eh
Zero-point correction
0.328084
Eh
Thermal correction to Energy
0.347610
Eh
Thermal correction to Enthalpy
0.348554
Eh
Thermal correction to Gibbs Free Energy
0.280082
Eh
Sum of electronic and zero-point Energies
-846.883981
Eh
Sum of electronic and thermal Energies
-846.864455
Eh
Sum of electronic and thermal Enthalpies
-846.863511
Eh
Sum of electronic and thermal Free Energies
-846.931983
Eh
IR spectrum
Selected frequency:
.... select ....
Base
28.3684
32.5715
40.2767
61.7271
91.3822
102.0314
131.8915
158.9398
197.4608
201.2370
241.6289
250.9549
268.9738
284.0104
300.3938
308.6403
325.7995
349.7384
357.1490
360.8889
370.8438
397.8130
409.0552
411.7503
426.6746
437.2651
471.0411
510.7392
511.5672
533.6428
544.0770
584.2656
636.6314
636.7774
661.4496
721.1702
724.9001
737.7887
801.6302
806.4377
811.1235
812.5993
829.6628
833.8388
859.4070
875.1703
921.4074
928.6046
931.0650
944.6945
960.1733
962.1454
999.3753
1000.1420
1005.5603
1010.2541
1037.6471
1063.9159
1096.8298
1104.2422
1110.4737
1140.4267
1144.1123
1146.1148
1183.2075
1187.6748
1199.9765
1241.5602
1248.4897
1253.5802
1273.6123
1310.9995
1314.8682
1353.1125
1374.0092
1381.9053
1383.4886
1396.3831
1397.4329
1419.3420
1427.9007
1463.3158
1466.9243
1468.2186
1474.1772
1484.5721
1488.7359
1500.8220
1505.2074
1587.2386
1594.0996
1622.4413
1625.0303
1641.6350
2970.1849
2972.5854
2977.9447
3045.3210
3066.5981
3069.8617
3080.6512
3086.3508
3088.0748
3108.1300
3111.3758
3123.0137
3139.0697
3139.9830
3146.4644
3156.1043
3169.6687
3169.7658
3580.8159
3581.5206
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-0.6373
-1.7672
-0.2760
1.8988
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-128.4284
-103.2036
-118.5495
9.4207
-6.1295
2.9936
Report data
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