GENERAL INFO
Title:
000107032
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/86222
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 13 H 18 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:
-655.737874751
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
1.0631
1.2357
0.8206
1.8250
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-90.1672
-89.7911
-88.0370
-6.7855
-3.8920
-2.6402
JOB
|
Energies
Energy
Value
Units
SCF Done:
-655.737856686
Eh
Zero-point correction
0.281174
Eh
Thermal correction to Energy
0.295066
Eh
Thermal correction to Enthalpy
0.296011
Eh
Thermal correction to Gibbs Free Energy
0.239446
Eh
Sum of electronic and zero-point Energies
-655.456683
Eh
Sum of electronic and thermal Energies
-655.442790
Eh
Sum of electronic and thermal Enthalpies
-655.441846
Eh
Sum of electronic and thermal Free Energies
-655.498410
Eh
IR spectrum
Selected frequency:
.... select ....
Base
28.5532
41.2849
61.5855
68.0538
152.8679
165.3846
185.1950
232.2569
249.0541
272.1666
297.3914
324.2188
375.6883
397.6656
444.3200
515.7481
537.6749
559.5648
581.7616
615.3582
677.7011
695.6051
757.9294
773.8170
790.6816
793.3087
820.9377
833.6738
851.1663
861.7261
885.2701
915.7694
925.0140
928.6001
939.8240
949.5207
970.7985
1012.2595
1018.3172
1031.7645
1046.2734
1072.7885
1079.2519
1083.9532
1084.3199
1098.8868
1125.6589
1138.0096
1149.7433
1168.2528
1168.6877
1188.9807
1212.5883
1232.3712
1242.9917
1250.9264
1258.1874
1272.0173
1294.2647
1302.1654
1312.9549
1320.4234
1326.9608
1342.1368
1354.6100
1398.9922
1444.2670
1452.1559
1461.7038
1467.0512
1470.5080
1480.5033
1484.2403
1588.0070
1639.1210
2959.2015
2980.0078
2996.2536
2997.8947
2999.7551
3009.0404
3015.6805
3034.6522
3043.7858
3050.7105
3056.8705
3063.9700
3079.6854
3086.2746
3096.0061
3102.5379
3131.0667
3164.3132
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-1.0040
1.2884
-0.8144
1.8252
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-89.3378
-90.4335
-87.9761
6.6463
-3.6674
2.7636
Report data
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