GENERAL INFO

Title: 000189296
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117052
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 18 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: -922.161467938 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2903 -0.4466 1.2583 2.6511

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.8724 -117.7264 -130.9719 4.0731 -5.6459 -2.5861

JOB |

Energies

Energy Value Units
SCF Done: -922.161460866 Eh
Zero-point correction 0.322657 Eh
Thermal correction to Energy 0.340868 Eh
Thermal correction to Enthalpy 0.341812 Eh
Thermal correction to Gibbs Free Energy 0.277077 Eh
Sum of electronic and zero-point Energies -921.838804 Eh
Sum of electronic and thermal Energies -921.820593 Eh
Sum of electronic and thermal Enthalpies -921.819649 Eh
Sum of electronic and thermal Free Energies -921.884384 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2966 0.4608 -1.2412 2.6509

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.9930 -117.6183 -131.0341 -4.1312 5.2662 -2.2721

Report data Creative Commons License
This HTML file Creative Commons License