GENERAL INFO

Title: 000235611
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/137189
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H14O
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: -844.632960351 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0007 0.7725 0.7725

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.7083 -123.6176 -110.0315 -1.7228 0.0028 0.0088

JOB |

Energies

Energy Value Units
SCF Done: -844.632931429 Eh
Zero-point correction 0.274156 Eh
Thermal correction to Energy 0.289678 Eh
Thermal correction to Enthalpy 0.290622 Eh
Thermal correction to Gibbs Free Energy 0.229790 Eh
Sum of electronic and zero-point Energies -844.358775 Eh
Sum of electronic and thermal Energies -844.343254 Eh
Sum of electronic and thermal Enthalpies -844.342309 Eh
Sum of electronic and thermal Free Energies -844.403141 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 0.7727 0.0002 0.7727

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.5771 -110.1129 -123.7486 -0.0007 0.2299 0.0001

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