GENERAL INFO
Title:
000117251
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/89655
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 11 H 16 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:
-578.411560171
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
-1.2688
-2.3309
-3.1382
4.1099
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-75.5337
-84.1983
-75.1762
-6.9056
-4.2372
-0.0156
JOB
|
Energies
Energy
Value
Units
SCF Done:
-578.411494295
Eh
Zero-point correction
0.246041
Eh
Thermal correction to Energy
0.258621
Eh
Thermal correction to Enthalpy
0.259565
Eh
Thermal correction to Gibbs Free Energy
0.207966
Eh
Sum of electronic and zero-point Energies
-578.165453
Eh
Sum of electronic and thermal Energies
-578.152873
Eh
Sum of electronic and thermal Enthalpies
-578.151929
Eh
Sum of electronic and thermal Free Energies
-578.203529
Eh
IR spectrum
Selected frequency:
.... select ....
Base
48.0040
85.1341
129.5818
149.8165
172.1086
207.4818
211.7333
234.0132
297.1774
311.8915
319.4244
368.4269
392.6850
421.9583
456.3922
513.9984
538.9060
565.4328
593.9028
641.5962
689.1006
718.1605
758.3133
810.0480
823.4184
873.6027
910.3769
933.4551
942.6697
952.1547
972.0059
987.4226
1001.3012
1005.0941
1029.5474
1063.2220
1068.0952
1073.9690
1101.6431
1114.3062
1137.6160
1167.1020
1169.0942
1181.9384
1190.3304
1204.9361
1227.5774
1264.3874
1278.5881
1300.0620
1309.1542
1331.4693
1339.9786
1360.9783
1364.0347
1435.8708
1447.7723
1449.6233
1457.7046
1460.7339
1470.1312
1479.1722
1482.8257
1621.9581
1631.0521
2947.1213
2973.4968
2979.1382
2986.1326
2999.5163
3002.6650
3032.0308
3044.0831
3045.8589
3061.3263
3065.7091
3070.6149
3099.2759
3118.9454
3144.2983
3177.7440
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
0.7389
3.2465
-2.4101
4.1103
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-73.4389
-84.4160
-76.9244
-6.5315
2.4444
-1.5581
Report data
This HTML file