GENERAL INFO
Title:
000107301
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/85206
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 10 H 14 O 3
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:
-614.311125773
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-1.5418
-1.5251
1.8764
2.8678
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-73.2371
-76.7446
-77.1300
-8.0640
-1.5216
1.8212
JOB
|
Energies
Energy
Value
Units
SCF Done:
-614.311100514
Eh
Zero-point correction
0.220846
Eh
Thermal correction to Energy
0.234332
Eh
Thermal correction to Enthalpy
0.235276
Eh
Thermal correction to Gibbs Free Energy
0.178562
Eh
Sum of electronic and zero-point Energies
-614.090255
Eh
Sum of electronic and thermal Energies
-614.076769
Eh
Sum of electronic and thermal Enthalpies
-614.075825
Eh
Sum of electronic and thermal Free Energies
-614.132538
Eh
IR spectrum
Selected frequency:
.... select ....
Base
14.0268
38.3617
59.2460
65.1536
121.7654
162.3056
171.3039
191.0304
217.2760
279.5862
306.6226
364.7362
393.9415
413.3406
459.4624
477.5659
504.8923
561.2276
615.4562
631.5960
718.1444
732.6661
783.7351
787.8129
835.1839
841.6724
892.4960
904.8089
913.9841
933.8593
952.9676
988.1699
1001.9888
1009.6798
1036.3666
1053.5300
1055.4089
1075.2882
1111.8157
1117.8289
1178.5829
1215.3989
1230.2215
1239.3480
1286.1625
1293.4574
1318.2821
1328.2158
1360.0044
1365.9814
1372.4364
1395.8332
1414.5465
1452.4525
1455.2504
1458.1171
1466.4815
1472.1591
1608.6751
1651.6323
1653.8701
2955.7623
2962.4418
2988.3508
3007.0638
3014.7299
3020.8520
3071.6322
3077.5495
3082.0367
3097.8054
3103.6424
3146.7649
3182.2140
3215.7312
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-1.5230
1.8441
-1.5835
2.8684
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-72.9742
-77.6508
-76.5844
7.6692
2.8265
1.7128
Report data
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