GENERAL INFO

Title: 000015977
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11048
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: -461.860880004 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0963 3.4360 1.3971 3.7105

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.2599 -65.6168 -60.0086 -4.6465 -1.3875 2.9820

JOB |

Energies

Energy Value Units
SCF Done: -461.860881412 Eh
Zero-point correction 0.181984 Eh
Thermal correction to Energy 0.192605 Eh
Thermal correction to Enthalpy 0.193549 Eh
Thermal correction to Gibbs Free Energy 0.146407 Eh
Sum of electronic and zero-point Energies -461.678898 Eh
Sum of electronic and thermal Energies -461.668276 Eh
Sum of electronic and thermal Enthalpies -461.667332 Eh
Sum of electronic and thermal Free Energies -461.714474 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0835 -3.3665 -1.5576 3.7103

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.8037 -66.6262 -59.7750 3.8853 1.7924 2.5121

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