GENERAL INFO

Title: 000251071
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155322
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H16O2
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: -654.558574291 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7725 -1.7186 0.1727 3.2665

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.8069 -93.4781 -90.7195 11.9443 2.6579 1.7231

JOB |

Energies

Energy Value Units
SCF Done: -654.558533610 Eh
Zero-point correction 0.258908 Eh
Thermal correction to Energy 0.273094 Eh
Thermal correction to Enthalpy 0.274038 Eh
Thermal correction to Gibbs Free Energy 0.216030 Eh
Sum of electronic and zero-point Energies -654.299626 Eh
Sum of electronic and thermal Energies -654.285440 Eh
Sum of electronic and thermal Enthalpies -654.284496 Eh
Sum of electronic and thermal Free Energies -654.342503 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7835 -1.7093 0.0269 3.2665

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.7994 -93.4498 -90.4787 11.6966 3.7775 1.3201

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