GENERAL INFO

Title: 000010747
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6403
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: -462.868882336 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5518 -0.9475 -1.3381 2.2575

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.7067 -60.7314 -69.9725 3.4088 2.2807 -3.2784

JOB |

Energies

Energy Value Units
SCF Done: -462.868884480 Eh
Zero-point correction 0.193967 Eh
Thermal correction to Energy 0.203218 Eh
Thermal correction to Enthalpy 0.204162 Eh
Thermal correction to Gibbs Free Energy 0.159726 Eh
Sum of electronic and zero-point Energies -462.674917 Eh
Sum of electronic and thermal Energies -462.665667 Eh
Sum of electronic and thermal Enthalpies -462.664722 Eh
Sum of electronic and thermal Free Energies -462.709159 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5320 0.9357 -1.3689 2.2575

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.1844 -60.6663 -69.9726 3.2971 -2.3382 3.1378

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