GENERAL INFO

Title: 000078411
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53115
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 12 O 1
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: -424.802253479 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1320 1.1852 0.0008 1.1925

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.0436 -57.2927 -63.8250 4.8916 -0.0054 -0.0003

JOB |

Energies

Energy Value Units
SCF Done: -424.802239501 Eh
Zero-point correction 0.184599 Eh
Thermal correction to Energy 0.194961 Eh
Thermal correction to Enthalpy 0.195905 Eh
Thermal correction to Gibbs Free Energy 0.149387 Eh
Sum of electronic and zero-point Energies -424.617640 Eh
Sum of electronic and thermal Energies -424.607278 Eh
Sum of electronic and thermal Enthalpies -424.606334 Eh
Sum of electronic and thermal Free Energies -424.652853 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1446 -1.1837 0.0008 1.1925

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.9426 -57.4294 -63.8249 4.7940 0.0026 -0.0008

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