GENERAL INFO
Title:
000107271
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/85241
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 10 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:
-542.765428743
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
1.2599
-0.6784
0.3894
1.4830
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-67.6447
-76.6772
-76.1222
-6.5016
-0.3767
-1.9618
JOB
|
Energies
Energy
Value
Units
SCF Done:
-542.765423563
Eh
Zero-point correction
0.284830
Eh
Thermal correction to Energy
0.299265
Eh
Thermal correction to Enthalpy
0.300209
Eh
Thermal correction to Gibbs Free Energy
0.242248
Eh
Sum of electronic and zero-point Energies
-542.480593
Eh
Sum of electronic and thermal Energies
-542.466158
Eh
Sum of electronic and thermal Enthalpies
-542.465214
Eh
Sum of electronic and thermal Free Energies
-542.523176
Eh
IR spectrum
Selected frequency:
.... select ....
Base
37.3923
50.9077
55.9584
64.3373
87.2066
118.4046
138.6093
156.8862
204.0200
230.4309
234.2872
266.4299
284.6571
314.3727
365.2235
408.3985
471.9225
569.2416
621.7607
671.6975
726.8308
762.3926
783.9271
837.7585
847.8446
861.5422
884.6831
904.1218
913.2290
939.6269
953.0383
970.7831
1004.8884
1023.2133
1051.2471
1059.2170
1064.4106
1081.5797
1104.2066
1131.1542
1151.1786
1163.7797
1173.6479
1192.7018
1223.6725
1238.7891
1251.7610
1265.8882
1278.4482
1286.1245
1299.9205
1315.4711
1324.5443
1325.6651
1334.7987
1348.3103
1363.7306
1381.9337
1386.7096
1391.0000
1460.9163
1465.3801
1469.2746
1475.5675
1476.4000
1477.7636
1482.3151
1485.1478
1486.9315
1491.8512
2939.2465
2960.6462
2967.8040
2970.7391
2973.9724
2974.2792
2975.8284
2982.2962
2993.3026
2998.5501
3000.1357
3022.2318
3037.5796
3045.5264
3067.2554
3069.3200
3069.5994
3069.9477
3074.4665
3105.9218
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-1.2480
-0.6685
-0.4411
1.4829
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-67.5412
-76.7367
-75.9871
6.5259
0.0886
2.1535
Report data
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