GENERAL INFO

Title: 000244894
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148877
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H18O3
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: -997.213908927 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1480 -1.4961 5.0093 6.1026

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.8653 -121.4851 -138.9724 9.1520 2.5150 3.9665

JOB |

Energies

Energy Value Units
SCF Done: -997.213916957 Eh
Zero-point correction 0.324305 Eh
Thermal correction to Energy 0.343574 Eh
Thermal correction to Enthalpy 0.344518 Eh
Thermal correction to Gibbs Free Energy 0.274709 Eh
Sum of electronic and zero-point Energies -996.889612 Eh
Sum of electronic and thermal Energies -996.870343 Eh
Sum of electronic and thermal Enthalpies -996.869399 Eh
Sum of electronic and thermal Free Energies -996.939208 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0470 1.6844 -5.0121 6.1027

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.3782 -120.7708 -137.9797 -7.2788 -2.9861 5.7100

Report data Creative Commons License
This HTML file Creative Commons License