GENERAL INFO

Title: 000186298
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110526
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 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: -920.982372554 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9800 1.7737 -1.1122 2.8815

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.9425 -124.1706 -136.1277 -10.6145 2.9089 7.3619

JOB |

Energies

Energy Value Units
SCF Done: -920.982363730 Eh
Zero-point correction 0.300127 Eh
Thermal correction to Energy 0.318100 Eh
Thermal correction to Enthalpy 0.319044 Eh
Thermal correction to Gibbs Free Energy 0.254749 Eh
Sum of electronic and zero-point Energies -920.682237 Eh
Sum of electronic and thermal Energies -920.664264 Eh
Sum of electronic and thermal Enthalpies -920.663320 Eh
Sum of electronic and thermal Free Energies -920.727615 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0757 1.6845 -1.0757 2.8815

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.0200 -123.1897 -135.9692 -11.8750 3.7206 7.0940

Report data Creative Commons License
This HTML file Creative Commons License