GENERAL INFO
Title:
000000020
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/5375
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 9 H 10 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:
-649.079817956
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
4.9643
1.6556
0.9703
5.3223
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-72.2914
-72.2230
-76.7884
-6.7330
0.2856
-3.1620
JOB
|
Energies
Energy
Value
Units
SCF Done:
-649.079798456
Eh
Zero-point correction
0.176459
Eh
Thermal correction to Energy
0.188172
Eh
Thermal correction to Enthalpy
0.189116
Eh
Thermal correction to Gibbs Free Energy
0.138262
Eh
Sum of electronic and zero-point Energies
-648.903340
Eh
Sum of electronic and thermal Energies
-648.891627
Eh
Sum of electronic and thermal Enthalpies
-648.890682
Eh
Sum of electronic and thermal Free Energies
-648.941536
Eh
IR spectrum
Selected frequency:
.... select ....
Base
36.6080
66.6437
106.5188
145.4589
197.8904
209.2315
260.5457
304.4899
309.1590
332.0947
456.7583
476.1426
480.3397
504.8074
541.0027
553.0595
576.0657
583.0465
609.2546
653.1778
667.5947
723.7308
750.9675
777.9839
793.0581
820.7315
875.3639
890.9990
949.9010
955.2129
982.4169
1044.3671
1060.4537
1094.1234
1157.0066
1170.6341
1172.9690
1203.6816
1233.0316
1258.9891
1276.6811
1279.1526
1330.4531
1369.0642
1384.5268
1416.8081
1424.9533
1470.2849
1477.5242
1484.5117
1605.5525
1621.8666
1637.3265
2992.6208
3002.8975
3049.4628
3061.2237
3118.2012
3147.7033
3173.9035
3180.9498
3457.9440
3507.3801
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-4.9341
1.9567
-0.3894
5.3222
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-71.8804
-72.6458
-76.4383
6.0483
0.1847
2.9210
Report data
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