GENERAL INFO

Title: 000010254
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7746
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: -462.868910251 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5949 -1.9009 0.2720 4.0756

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.7680 -59.7597 -67.8108 -6.3890 0.0389 0.9384

JOB |

Energies

Energy Value Units
SCF Done: -462.868879914 Eh
Zero-point correction 0.189165 Eh
Thermal correction to Energy 0.199804 Eh
Thermal correction to Enthalpy 0.200748 Eh
Thermal correction to Gibbs Free Energy 0.153424 Eh
Sum of electronic and zero-point Energies -462.679715 Eh
Sum of electronic and thermal Energies -462.669076 Eh
Sum of electronic and thermal Enthalpies -462.668132 Eh
Sum of electronic and thermal Free Energies -462.715456 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8638 1.2943 0.0584 4.0753

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.3209 -57.7655 -67.8325 -4.0124 0.2913 -0.0186

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