GENERAL INFO

Title: 000244857
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148904
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H14O2
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: -691.437478675 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3679 -1.5098 -2.8905 3.2817

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.7305 -76.0069 -106.5749 -3.1614 -11.5669 -4.6655

JOB |

Energies

Energy Value Units
SCF Done: -691.437492289 Eh
Zero-point correction 0.240723 Eh
Thermal correction to Energy 0.255321 Eh
Thermal correction to Enthalpy 0.256265 Eh
Thermal correction to Gibbs Free Energy 0.197857 Eh
Sum of electronic and zero-point Energies -691.196770 Eh
Sum of electronic and thermal Energies -691.182172 Eh
Sum of electronic and thermal Enthalpies -691.181228 Eh
Sum of electronic and thermal Free Energies -691.239635 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4791 1.8415 -2.6735 3.2815

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.0971 -77.0186 -104.8687 -3.7731 11.0952 7.5990

Report data Creative Commons License
This HTML file Creative Commons License