GENERAL INFO
Title:
000109294
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/85438
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 12 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:
-617.655869567
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
1.0585
1.7497
-0.1994
2.0547
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-86.9352
-88.6885
-80.2948
-6.9869
0.1622
-2.0087
JOB
|
Energies
Energy
Value
Units
SCF Done:
-617.655816686
Eh
Zero-point correction
0.273371
Eh
Thermal correction to Energy
0.287576
Eh
Thermal correction to Enthalpy
0.288520
Eh
Thermal correction to Gibbs Free Energy
0.231462
Eh
Sum of electronic and zero-point Energies
-617.382445
Eh
Sum of electronic and thermal Energies
-617.368241
Eh
Sum of electronic and thermal Enthalpies
-617.367297
Eh
Sum of electronic and thermal Free Energies
-617.424354
Eh
IR spectrum
Selected frequency:
.... select ....
Base
19.8678
29.7283
68.4619
96.1624
165.0691
175.9222
214.0443
220.3737
239.7104
252.1248
295.7606
315.4025
328.8026
379.9009
384.0055
412.1386
446.5399
454.8434
479.8713
592.2986
611.1896
672.7887
726.9934
755.9637
766.1752
805.9725
807.7336
846.5580
882.0625
903.2416
930.5015
940.1671
947.7130
955.3747
959.5758
968.9269
979.3405
1003.4456
1046.1374
1054.3176
1073.9562
1082.1547
1091.7098
1093.8939
1126.5539
1163.4391
1187.2413
1194.6838
1204.2454
1219.1091
1227.3580
1234.1318
1250.8077
1262.7440
1300.4609
1330.3883
1332.1963
1342.3863
1346.9307
1355.8349
1379.2629
1396.9369
1445.8608
1453.3532
1460.1785
1471.6669
1473.3508
1476.3643
1491.0713
1497.2792
1622.6160
1672.0420
2955.2654
2958.4273
2968.5552
2972.7126
2995.8067
3014.8709
3020.0969
3022.5770
3036.9867
3038.7487
3041.5061
3051.6968
3058.4482
3076.7244
3085.5815
3086.1609
3102.5619
3114.0716
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-0.9181
-1.8375
-0.0428
2.0546
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-85.8370
-89.2866
-80.6154
-6.6290
0.3425
2.8906
Report data
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