GENERAL INFO

Title: 000226171
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134112
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H16O2
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: -920.976863923 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3082 -0.5030 -1.0805 1.2311

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.4070 -123.5847 -117.6297 -0.9356 -0.8712 -0.9121

JOB |

Energies

Energy Value Units
SCF Done: -920.976815028 Eh
Zero-point correction 0.299081 Eh
Thermal correction to Energy 0.317388 Eh
Thermal correction to Enthalpy 0.318332 Eh
Thermal correction to Gibbs Free Energy 0.248098 Eh
Sum of electronic and zero-point Energies -920.677734 Eh
Sum of electronic and thermal Energies -920.659428 Eh
Sum of electronic and thermal Enthalpies -920.658483 Eh
Sum of electronic and thermal Free Energies -920.728717 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3186 -0.1398 -1.1808 1.2310

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.3749 -122.4506 -118.7667 -0.5824 -1.0468 -2.4741

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