GENERAL INFO

Title: 000273168
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170734
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H14O2
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: -995.950520830 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5487 1.2010 -0.1863 1.3335

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.0233 -128.1058 -141.8374 1.3637 -0.7523 4.5526

JOB |

Energies

Energy Value Units
SCF Done: -995.950507075 Eh
Zero-point correction 0.292426 Eh
Thermal correction to Energy 0.309744 Eh
Thermal correction to Enthalpy 0.310689 Eh
Thermal correction to Gibbs Free Energy 0.246765 Eh
Sum of electronic and zero-point Energies -995.658082 Eh
Sum of electronic and thermal Energies -995.640763 Eh
Sum of electronic and thermal Enthalpies -995.639818 Eh
Sum of electronic and thermal Free Energies -995.703742 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4723 1.2345 -0.1759 1.3334

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.0011 -128.0270 -141.7740 0.4863 -0.6301 4.6683

Report data Creative Commons License
This HTML file Creative Commons License