GENERAL INFO
Title:
000124452
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/90795
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 13 H 18 O 1
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:
-580.607540907
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
0.8582
-0.7965
-1.5696
1.9582
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-82.3607
-80.8780
-85.7277
-1.9129
-4.4636
-6.8746
JOB
|
Energies
Energy
Value
Units
SCF Done:
-580.607545808
Eh
Zero-point correction
0.278987
Eh
Thermal correction to Energy
0.291633
Eh
Thermal correction to Enthalpy
0.292577
Eh
Thermal correction to Gibbs Free Energy
0.240890
Eh
Sum of electronic and zero-point Energies
-580.328559
Eh
Sum of electronic and thermal Energies
-580.315913
Eh
Sum of electronic and thermal Enthalpies
-580.314969
Eh
Sum of electronic and thermal Free Energies
-580.366656
Eh
IR spectrum
Selected frequency:
.... select ....
Base
65.9904
83.0811
121.5665
155.3504
192.9201
213.5851
235.7680
288.0405
298.4116
322.3097
356.5291
376.5263
407.5402
429.8155
452.5768
489.2920
495.0938
533.4266
575.0391
635.9006
688.3194
746.0522
754.6437
762.6069
790.9674
791.4009
839.6416
864.2956
873.4801
889.2525
931.8792
941.4351
953.1465
965.5643
983.1442
1011.1470
1016.8296
1045.3728
1062.4911
1080.5281
1093.6983
1129.3478
1135.2173
1164.8945
1172.9974
1181.4221
1193.5423
1214.7929
1229.5213
1244.8906
1250.4753
1276.7203
1294.8358
1302.1925
1311.5215
1323.4191
1338.6032
1341.2937
1352.1242
1363.6650
1380.6466
1397.0624
1436.2195
1461.3548
1463.0810
1465.6393
1476.6653
1479.3771
1486.1495
1496.8124
1586.4992
1610.9386
2920.8096
2958.6052
2971.1569
2971.3926
2974.7750
2979.7329
3001.7174
3010.9826
3025.1608
3032.0617
3034.8066
3061.2966
3062.6300
3110.8696
3125.9462
3140.3240
3159.7048
3542.4623
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-0.9004
-0.7584
1.5649
1.9582
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-82.3669
-80.8160
-85.9582
1.7418
-4.0526
6.9321
Report data
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