GENERAL INFO

Title: 000087170
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57085
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 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: -499.923833619 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1912 0.3473 0.0041 0.3965

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.1547 -60.1694 -69.2641 7.2582 -0.0072 -0.0157

JOB |

Energies

Energy Value Units
SCF Done: -499.923853571 Eh
Zero-point correction 0.189462 Eh
Thermal correction to Energy 0.200558 Eh
Thermal correction to Enthalpy 0.201502 Eh
Thermal correction to Gibbs Free Energy 0.152599 Eh
Sum of electronic and zero-point Energies -499.734392 Eh
Sum of electronic and thermal Energies -499.723295 Eh
Sum of electronic and thermal Enthalpies -499.722351 Eh
Sum of electronic and thermal Free Energies -499.771255 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2032 -0.3405 0.0045 0.3966

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.6466 -59.6194 -69.2641 7.5237 0.0039 0.0086

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