GENERAL INFO

Title: 000152312
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98826
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 10 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: -423.567597111 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3879 1.8159 -1.4831 2.7246

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.5054 -54.0679 -62.3194 -4.1112 4.6114 4.0665

JOB |

Energies

Energy Value Units
SCF Done: -423.567606620 Eh
Zero-point correction 0.162406 Eh
Thermal correction to Energy 0.171795 Eh
Thermal correction to Enthalpy 0.172739 Eh
Thermal correction to Gibbs Free Energy 0.126536 Eh
Sum of electronic and zero-point Energies -423.405200 Eh
Sum of electronic and thermal Energies -423.395812 Eh
Sum of electronic and thermal Enthalpies -423.394867 Eh
Sum of electronic and thermal Free Energies -423.441071 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6207 -1.2479 1.7999 2.7246

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.7248 -52.4683 -62.8097 2.6566 -5.9802 0.9361

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