GENERAL INFO
Title:
000066596
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/39346
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 14 H 12 O 4
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:
-840.499879728
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-4.3232
2.0434
-1.1689
4.9226
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-76.5333
-100.5440
-104.2288
-0.9142
-7.0586
-0.4589
JOB
|
Energies
Energy
Value
Units
SCF Done:
-840.499872763
Eh
Zero-point correction
0.225363
Eh
Thermal correction to Energy
0.241652
Eh
Thermal correction to Enthalpy
0.242596
Eh
Thermal correction to Gibbs Free Energy
0.179192
Eh
Sum of electronic and zero-point Energies
-840.274510
Eh
Sum of electronic and thermal Energies
-840.258221
Eh
Sum of electronic and thermal Enthalpies
-840.257277
Eh
Sum of electronic and thermal Free Energies
-840.320681
Eh
IR spectrum
Selected frequency:
.... select ....
Base
18.2401
30.4096
41.0969
47.6900
68.4988
122.1393
145.5209
177.0503
190.3461
232.8013
234.3160
272.4279
302.3585
336.1859
385.6826
400.2870
413.3098
439.6886
460.3733
468.3552
522.0020
539.9323
548.9516
565.6110
583.0885
650.1095
667.9337
698.9533
719.5333
747.2899
756.1220
765.0738
777.3213
793.9984
836.4513
852.4168
853.6087
934.7399
957.3302
961.0729
971.2958
972.6723
989.3448
1036.8230
1042.2092
1084.3327
1090.1852
1108.1875
1152.6530
1154.3772
1160.6954
1168.2146
1176.1013
1219.3630
1238.7482
1255.8568
1263.4086
1295.4360
1379.0256
1394.9508
1424.2029
1430.9345
1445.3574
1457.5581
1466.6637
1478.1057
1489.6616
1585.7492
1595.9174
1604.8181
1608.8707
1663.2775
2985.8004
3091.3130
3116.6542
3118.4449
3137.5272
3145.1442
3153.4494
3164.5634
3167.0965
3177.7057
3186.9738
3554.8222
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
4.3518
1.9330
1.2481
4.9227
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-75.7127
-100.7426
-104.2914
0.7356
-6.8798
0.6169
Report data
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