GENERAL INFO

Title: 000186373
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110505
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: -997.117024603 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9184 0.0562 -0.7972 1.2174

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.8484 -124.1356 -133.5228 5.0111 -0.2773 3.5075

JOB |

Energies

Energy Value Units
SCF Done: -997.117112172 Eh
Zero-point correction 0.313079 Eh
Thermal correction to Energy 0.331526 Eh
Thermal correction to Enthalpy 0.332470 Eh
Thermal correction to Gibbs Free Energy 0.265905 Eh
Sum of electronic and zero-point Energies -996.804033 Eh
Sum of electronic and thermal Energies -996.785586 Eh
Sum of electronic and thermal Enthalpies -996.784642 Eh
Sum of electronic and thermal Free Energies -996.851207 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9346 0.1019 0.7729 1.2170

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.5256 -124.3077 -134.1781 -5.6614 0.8507 2.7068

Report data Creative Commons License
This HTML file Creative Commons License