GENERAL INFO

Title: 000236772
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/136138
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H16O
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: -617.484729868 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6102 -0.7668 -0.2771 1.8048

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.3886 -82.0354 -94.7539 -1.6844 -2.6222 1.7183

JOB |

Energies

Energy Value Units
SCF Done: -617.484685653 Eh
Zero-point correction 0.259755 Eh
Thermal correction to Energy 0.273660 Eh
Thermal correction to Enthalpy 0.274604 Eh
Thermal correction to Gibbs Free Energy 0.218579 Eh
Sum of electronic and zero-point Energies -617.224930 Eh
Sum of electronic and thermal Energies -617.211026 Eh
Sum of electronic and thermal Enthalpies -617.210081 Eh
Sum of electronic and thermal Free Energies -617.266107 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6457 0.7388 -0.0380 1.8043

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.7009 -81.9552 -95.1189 -1.8072 1.0640 1.0730

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