GENERAL INFO

Title: 000095688
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60740
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: -499.929675111 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7951 1.2770 1.1202 1.8755

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.3313 -66.8187 -63.8105 7.7256 4.7935 -3.3279

JOB |

Energies

Energy Value Units
SCF Done: -499.929683407 Eh
Zero-point correction 0.190367 Eh
Thermal correction to Energy 0.199647 Eh
Thermal correction to Enthalpy 0.200591 Eh
Thermal correction to Gibbs Free Energy 0.155091 Eh
Sum of electronic and zero-point Energies -499.739316 Eh
Sum of electronic and thermal Energies -499.730036 Eh
Sum of electronic and thermal Enthalpies -499.729092 Eh
Sum of electronic and thermal Free Energies -499.774592 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7732 -1.6055 0.5849 1.8756

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.8568 -69.1195 -61.8995 8.6781 -1.7095 1.3291

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