GENERAL INFO

Title: 000288782
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183885
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H20O2
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: -923.323473787 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6003 0.8111 -4.0604 4.8894

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.8622 -125.0035 -132.1129 -5.0983 1.0793 6.7954

JOB |

Energies

Energy Value Units
SCF Done: -923.323513638 Eh
Zero-point correction 0.341183 Eh
Thermal correction to Energy 0.360178 Eh
Thermal correction to Enthalpy 0.361122 Eh
Thermal correction to Gibbs Free Energy 0.293802 Eh
Sum of electronic and zero-point Energies -922.982331 Eh
Sum of electronic and thermal Energies -922.963336 Eh
Sum of electronic and thermal Enthalpies -922.962391 Eh
Sum of electronic and thermal Free Energies -923.029712 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3096 -0.3459 -4.2959 4.8897

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.4180 -122.1033 -135.3422 -3.7989 0.6874 3.6635

Report data Creative Commons License
This HTML file Creative Commons License