GENERAL INFO
Title:
000109422
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/85340
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 12 H 16 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:
-691.588900222
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-1.0893
-0.3382
2.7599
2.9863
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-79.2690
-77.3275
-95.6943
-6.2586
-4.5839
1.2743
JOB
|
Energies
Energy
Value
Units
SCF Done:
-691.588885225
Eh
Zero-point correction
0.252241
Eh
Thermal correction to Energy
0.268317
Eh
Thermal correction to Enthalpy
0.269261
Eh
Thermal correction to Gibbs Free Energy
0.207151
Eh
Sum of electronic and zero-point Energies
-691.336645
Eh
Sum of electronic and thermal Energies
-691.320568
Eh
Sum of electronic and thermal Enthalpies
-691.319624
Eh
Sum of electronic and thermal Free Energies
-691.381734
Eh
IR spectrum
Selected frequency:
.... select ....
Base
-6.8746
23.0609
37.9508
41.5112
69.7634
95.3759
119.1493
122.9529
156.3907
167.8893
197.6022
225.0395
239.6504
264.0874
287.0835
299.9173
338.0187
344.8549
366.0320
474.5709
486.3799
511.8483
568.5244
605.4571
622.5642
689.5016
734.0455
743.8671
780.9345
808.4845
816.0121
854.0269
911.3346
924.3285
955.9811
983.2677
995.3371
1024.8375
1044.2932
1062.7646
1074.3727
1083.6915
1113.5689
1114.9529
1148.3402
1153.9520
1167.5343
1173.8392
1192.7254
1235.1299
1249.6149
1263.5043
1270.9661
1308.2103
1313.6377
1316.0971
1321.6785
1390.4371
1419.9730
1427.1882
1446.1310
1451.8955
1462.5951
1464.0115
1470.2671
1470.9384
1483.6723
1486.6445
1612.5754
1666.8167
2286.2060
2973.7037
2977.2145
2989.7501
2993.8207
3006.6737
3006.7170
3010.1191
3018.0724
3032.4395
3067.3271
3072.1300
3084.8172
3088.2406
3101.3087
3110.1883
3152.4413
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-0.9855
0.1028
-2.8174
2.9865
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-77.7829
-79.2205
-95.2888
6.9801
3.9668
-1.3087
Report data
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