GENERAL INFO

Title: 000232965
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/135744
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H16O2
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: -768.698053446 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1014 0.7157 -0.0073 0.7229

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.0067 -98.3125 -113.9725 3.6278 -0.2451 -0.2423

JOB |

Energies

Energy Value Units
SCF Done: -768.698056835 Eh
Zero-point correction 0.273858 Eh
Thermal correction to Energy 0.290675 Eh
Thermal correction to Enthalpy 0.291619 Eh
Thermal correction to Gibbs Free Energy 0.227756 Eh
Sum of electronic and zero-point Energies -768.424198 Eh
Sum of electronic and thermal Energies -768.407382 Eh
Sum of electronic and thermal Enthalpies -768.406438 Eh
Sum of electronic and thermal Free Energies -768.470301 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0950 -0.7167 0.0027 0.7230

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.9436 -98.3069 -113.9768 3.2622 -0.0055 0.0028

Report data Creative Commons License
This HTML file Creative Commons License