GENERAL INFO

Title: 000264809
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167107
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H12O
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: -462.869301532 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7400 2.2247 0.2161 2.8326

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.4196 -62.2859 -68.2400 5.5512 0.2944 -0.3073

JOB |

Energies

Energy Value Units
SCF Done: -462.869336241 Eh
Zero-point correction 0.190589 Eh
Thermal correction to Energy 0.201468 Eh
Thermal correction to Enthalpy 0.202412 Eh
Thermal correction to Gibbs Free Energy 0.153202 Eh
Sum of electronic and zero-point Energies -462.678747 Eh
Sum of electronic and thermal Energies -462.667868 Eh
Sum of electronic and thermal Enthalpies -462.666924 Eh
Sum of electronic and thermal Free Energies -462.716134 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5981 -2.3385 0.0216 2.8325

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.2997 -62.7478 -68.1747 5.1307 -0.0437 0.0572

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