GENERAL INFO

Title: 000153227
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98337
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: -997.103676991 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2245 0.7478 0.0647 0.7835

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.5757 -119.4005 -151.8962 -0.9839 5.0161 4.8404

JOB |

Energies

Energy Value Units
SCF Done: -997.103663853 Eh
Zero-point correction 0.312919 Eh
Thermal correction to Energy 0.331275 Eh
Thermal correction to Enthalpy 0.332219 Eh
Thermal correction to Gibbs Free Energy 0.266990 Eh
Sum of electronic and zero-point Energies -996.790745 Eh
Sum of electronic and thermal Energies -996.772389 Eh
Sum of electronic and thermal Enthalpies -996.771445 Eh
Sum of electronic and thermal Free Energies -996.836674 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2313 0.7457 0.0648 0.7835

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.5353 -119.3094 -151.9128 -0.9441 4.9726 4.8273

Report data Creative Commons License
This HTML file Creative Commons License