GENERAL INFO

Title: 000064812
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38847
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: -462.855119152 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3033 -0.0301 2.2707 3.2345

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.0060 -60.0855 -67.7458 -0.1339 8.2716 0.0411

JOB |

Energies

Energy Value Units
SCF Done: -462.855117471 Eh
Zero-point correction 0.189474 Eh
Thermal correction to Energy 0.200810 Eh
Thermal correction to Enthalpy 0.201754 Eh
Thermal correction to Gibbs Free Energy 0.149681 Eh
Sum of electronic and zero-point Energies -462.665643 Eh
Sum of electronic and thermal Energies -462.654308 Eh
Sum of electronic and thermal Enthalpies -462.653364 Eh
Sum of electronic and thermal Free Energies -462.705437 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3101 0.0228 2.2638 3.2345

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.8899 -60.0855 -67.7886 -0.1114 -8.2189 -0.0191

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