GENERAL INFO

Title: 000288842
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183839
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H18O
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: -923.100594996 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2125 2.8015 1.6008 3.4470

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.1340 -135.0984 -130.7607 5.4216 3.9823 -0.7707

JOB |

Energies

Energy Value Units
SCF Done: -923.100625516 Eh
Zero-point correction 0.328535 Eh
Thermal correction to Energy 0.347478 Eh
Thermal correction to Enthalpy 0.348422 Eh
Thermal correction to Gibbs Free Energy 0.277528 Eh
Sum of electronic and zero-point Energies -922.772091 Eh
Sum of electronic and thermal Energies -922.753148 Eh
Sum of electronic and thermal Enthalpies -922.752204 Eh
Sum of electronic and thermal Free Energies -922.823098 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2634 -2.9478 -1.2633 3.4469

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.3343 -132.5017 -132.9904 6.6929 1.8404 -2.4885

Report data Creative Commons License
This HTML file Creative Commons License