GENERAL INFO

Title: 000014921
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9056
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: -462.878476377 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8164 2.6760 0.1101 3.8865

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.9786 -61.1966 -67.8749 -8.8439 0.2115 0.0183

JOB |

Energies

Energy Value Units
SCF Done: -462.878482272 Eh
Zero-point correction 0.189124 Eh
Thermal correction to Energy 0.200028 Eh
Thermal correction to Enthalpy 0.200972 Eh
Thermal correction to Gibbs Free Energy 0.151754 Eh
Sum of electronic and zero-point Energies -462.689358 Eh
Sum of electronic and thermal Energies -462.678454 Eh
Sum of electronic and thermal Enthalpies -462.677510 Eh
Sum of electronic and thermal Free Energies -462.726728 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7259 2.7681 0.1146 3.8866

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.3825 -61.9372 -67.8735 -9.0536 0.2207 0.0162

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