GENERAL INFO
Title:
000105515
Browse item:
https://iochem-bd.bsc.es:443/browse/handle/100/86735
Program:
Gaussian 09 EM64L-G09RevD.01
Author:
Central, ioChem-BD
Formula:
C 11 H 14 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:
-577.260667521
Eh
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
3.1701
-0.0456
-0.4978
3.2093
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-87.7099
-71.8430
-79.1289
-0.7856
4.9701
1.5541
JOB
|
Energies
Energy
Value
Units
SCF Done:
-577.260672363
Eh
Zero-point correction
0.222259
Eh
Thermal correction to Energy
0.234810
Eh
Thermal correction to Enthalpy
0.235754
Eh
Thermal correction to Gibbs Free Energy
0.182131
Eh
Sum of electronic and zero-point Energies
-577.038414
Eh
Sum of electronic and thermal Energies
-577.025863
Eh
Sum of electronic and thermal Enthalpies
-577.024918
Eh
Sum of electronic and thermal Free Energies
-577.078541
Eh
IR spectrum
Selected frequency:
.... select ....
Base
-2.9715
33.1193
38.2460
57.1158
131.9403
172.5259
193.9454
217.4113
253.1772
255.1000
295.6686
321.7742
348.7132
404.1795
410.2606
457.1886
528.9056
567.6082
636.6211
670.6851
737.1062
749.4984
815.8033
839.0820
848.8406
876.9835
889.4066
918.5149
947.4133
954.5320
955.2796
961.0513
973.6290
1012.4157
1052.8421
1079.8742
1112.2379
1114.5704
1156.8237
1191.3637
1193.0425
1221.4139
1231.8211
1292.2722
1310.6732
1325.6848
1335.4547
1350.7936
1376.3782
1387.8518
1396.4165
1414.3032
1466.5224
1467.4782
1471.4861
1478.8296
1485.8334
1510.1656
1583.4227
1610.3461
1624.9791
2972.5775
2975.1054
2980.2639
3011.1497
3037.7066
3065.4808
3072.1963
3075.1462
3076.6771
3080.9444
3111.3521
3112.9980
3132.9828
3139.1118
Mulliken charges
Dipole moment (Debye)
Dipole moment
X
Y
Z
Total
3.1696
0.0260
0.5015
3.2091
Quadrupole moment
XX
YY
ZZ
XY
XZ
YZ
-87.9890
-72.0826
-78.8904
1.1203
-4.9616
2.0331
Report data
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