GENERAL INFO

Title: 000103965
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83362
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: -462.873218218 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7755 -2.6630 0.0850 3.2018

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.7086 -64.8736 -68.0879 -7.0052 -0.1021 0.0890

JOB |

Energies

Energy Value Units
SCF Done: -462.873210067 Eh
Zero-point correction 0.190055 Eh
Thermal correction to Energy 0.200470 Eh
Thermal correction to Enthalpy 0.201414 Eh
Thermal correction to Gibbs Free Energy 0.153528 Eh
Sum of electronic and zero-point Energies -462.683155 Eh
Sum of electronic and thermal Energies -462.672740 Eh
Sum of electronic and thermal Enthalpies -462.671796 Eh
Sum of electronic and thermal Free Energies -462.719682 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7064 2.7082 0.0743 3.2018

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.0865 -65.1205 -68.0864 -6.5910 0.1420 -0.0818

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