GENERAL INFO

Title: 000008815
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8471
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: -462.823635271 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3485 1.4179 0.0732 1.4620

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.9647 -60.0948 -67.6155 -6.1968 -1.4883 0.8939

JOB |

Energies

Energy Value Units
SCF Done: -462.823618676 Eh
Zero-point correction 0.190029 Eh
Thermal correction to Energy 0.200988 Eh
Thermal correction to Enthalpy 0.201932 Eh
Thermal correction to Gibbs Free Energy 0.152402 Eh
Sum of electronic and zero-point Energies -462.633589 Eh
Sum of electronic and thermal Energies -462.622631 Eh
Sum of electronic and thermal Enthalpies -462.621686 Eh
Sum of electronic and thermal Free Energies -462.671216 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3236 -1.4173 -0.1550 1.4620

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.2253 -59.9003 -67.7086 -6.2599 0.5116 0.2801

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