GENERAL INFO

Title: 000075061
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49354
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 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: -462.874745087 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3263 1.2285 0.1676 3.5499

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.0371 -57.2443 -67.9510 2.1519 0.3221 -0.6702

JOB |

Energies

Energy Value Units
SCF Done: -462.874764957 Eh
Zero-point correction 0.189575 Eh
Thermal correction to Energy 0.200950 Eh
Thermal correction to Enthalpy 0.201894 Eh
Thermal correction to Gibbs Free Energy 0.151655 Eh
Sum of electronic and zero-point Energies -462.685190 Eh
Sum of electronic and thermal Energies -462.673815 Eh
Sum of electronic and thermal Enthalpies -462.672871 Eh
Sum of electronic and thermal Free Energies -462.723110 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4109 -0.9837 0.0157 3.5499

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.9657 -57.0339 -67.9435 -1.2846 0.0585 0.0009

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