GENERAL INFO

Title: 000224848
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130625
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: -768.740653963 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3831 5.0531 0.1018 5.5878

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.9950 -112.1851 -100.4224 2.6272 -2.1908 4.0271

JOB |

Energies

Energy Value Units
SCF Done: -768.740631524 Eh
Zero-point correction 0.272949 Eh
Thermal correction to Energy 0.289347 Eh
Thermal correction to Enthalpy 0.290291 Eh
Thermal correction to Gibbs Free Energy 0.226518 Eh
Sum of electronic and zero-point Energies -768.467682 Eh
Sum of electronic and thermal Energies -768.451285 Eh
Sum of electronic and thermal Enthalpies -768.450340 Eh
Sum of electronic and thermal Free Energies -768.514114 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3686 -5.0566 -0.2038 5.5876

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.0424 -111.9054 -100.9365 2.5265 2.5194 -4.7171

Report data Creative Commons License
This HTML file Creative Commons License