GENERAL INFO

Title: 000233977
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138344
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H12O2
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: -537.987981227 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3070 -0.3031 0.4457 1.4138

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.4200 -69.8759 -73.2459 6.2051 -1.1404 -5.6986

JOB |

Energies

Energy Value Units
SCF Done: -537.988001930 Eh
Zero-point correction 0.195793 Eh
Thermal correction to Energy 0.206928 Eh
Thermal correction to Enthalpy 0.207872 Eh
Thermal correction to Gibbs Free Energy 0.158754 Eh
Sum of electronic and zero-point Energies -537.792209 Eh
Sum of electronic and thermal Energies -537.781074 Eh
Sum of electronic and thermal Enthalpies -537.780130 Eh
Sum of electronic and thermal Free Energies -537.829248 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3368 0.3431 -0.3058 1.4136

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.7663 -68.6841 -74.5778 -6.4607 -0.9111 -4.6069

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