GENERAL INFO

Title: 000077902
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53512
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 16 O 2
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: -768.741102310 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7107 0.4806 1.3335 1.5857

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.4124 -97.7777 -106.1102 -0.3314 -1.5198 -2.3359

JOB |

Energies

Energy Value Units
SCF Done: -768.741125036 Eh
Zero-point correction 0.274972 Eh
Thermal correction to Energy 0.291136 Eh
Thermal correction to Enthalpy 0.292080 Eh
Thermal correction to Gibbs Free Energy 0.230887 Eh
Sum of electronic and zero-point Energies -768.466154 Eh
Sum of electronic and thermal Energies -768.449989 Eh
Sum of electronic and thermal Enthalpies -768.449045 Eh
Sum of electronic and thermal Free Energies -768.510238 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7695 0.2863 -1.3556 1.5848

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.2626 -97.3403 -106.7230 0.0438 -1.1874 1.2454

Report data Creative Commons License
This HTML file Creative Commons License