GENERAL INFO

Title: 000062166
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/44490
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 12 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: -461.843004201 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7246 -0.2721 1.8109 1.9694

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.8606 -57.3563 -65.1547 2.1982 0.4884 2.2697

JOB |

Energies

Energy Value Units
SCF Done: -461.842981236 Eh
Zero-point correction 0.179645 Eh
Thermal correction to Energy 0.191863 Eh
Thermal correction to Enthalpy 0.192807 Eh
Thermal correction to Gibbs Free Energy 0.139389 Eh
Sum of electronic and zero-point Energies -461.663337 Eh
Sum of electronic and thermal Energies -461.651119 Eh
Sum of electronic and thermal Enthalpies -461.650175 Eh
Sum of electronic and thermal Free Energies -461.703592 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6847 -1.1397 -1.4530 1.9695

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.8064 -59.3350 -63.4525 -1.4844 1.0119 -3.8595

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