GENERAL INFO

Title: 000299252
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188231
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H16O3
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: -996.115811383 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5568 3.1100 2.0340 4.5107

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.8219 -123.5231 -131.7730 22.9637 3.2734 -6.4290

JOB |

Energies

Energy Value Units
SCF Done: -996.115784761 Eh
Zero-point correction 0.303331 Eh
Thermal correction to Energy 0.322339 Eh
Thermal correction to Enthalpy 0.323283 Eh
Thermal correction to Gibbs Free Energy 0.256170 Eh
Sum of electronic and zero-point Energies -995.812454 Eh
Sum of electronic and thermal Energies -995.793446 Eh
Sum of electronic and thermal Enthalpies -995.792502 Eh
Sum of electronic and thermal Free Energies -995.859615 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4662 3.2296 -1.9580 4.5107

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.9299 -126.1878 -132.0554 -23.5027 3.6292 6.2646

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