GENERAL INFO

Title: 000187899
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118244
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 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: -997.124215009 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7856 0.2964 1.5106 1.7283

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.9139 -115.1427 -150.1693 -2.0970 -6.5725 5.1895

JOB |

Energies

Energy Value Units
SCF Done: -997.124103412 Eh
Zero-point correction 0.312059 Eh
Thermal correction to Energy 0.329898 Eh
Thermal correction to Enthalpy 0.330843 Eh
Thermal correction to Gibbs Free Energy 0.266430 Eh
Sum of electronic and zero-point Energies -996.812045 Eh
Sum of electronic and thermal Energies -996.794205 Eh
Sum of electronic and thermal Enthalpies -996.793261 Eh
Sum of electronic and thermal Free Energies -996.857674 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7764 -0.2734 -1.5198 1.7284

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.1164 -115.2670 -150.0513 2.0686 7.3247 3.9548

Report data Creative Commons License
This HTML file Creative Commons License