GENERAL INFO

Title: 000021872
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14025
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: -461.843157097 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4642 -1.7251 0.0021 3.0081

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.5584 -66.3991 -59.5710 3.6353 -0.1162 0.0529

JOB |

Energies

Energy Value Units
SCF Done: -461.843154528 Eh
Zero-point correction 0.180822 Eh
Thermal correction to Energy 0.192142 Eh
Thermal correction to Enthalpy 0.193086 Eh
Thermal correction to Gibbs Free Energy 0.141941 Eh
Sum of electronic and zero-point Energies -461.662332 Eh
Sum of electronic and thermal Energies -461.651013 Eh
Sum of electronic and thermal Enthalpies -461.650069 Eh
Sum of electronic and thermal Free Energies -461.701214 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4524 -1.7418 -0.0124 3.0081

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.2991 -66.4506 -59.5719 -3.8368 -0.1250 -0.0862

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