GENERAL INFO

Title: 000188022
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118124
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 12 O 2
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: -918.628086646 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5733 -1.1163 -0.0083 2.8050

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.3398 -107.5815 -134.7066 -2.8171 0.0705 0.4314

JOB |

Energies

Energy Value Units
SCF Done: -918.628063720 Eh
Zero-point correction 0.257344 Eh
Thermal correction to Energy 0.273027 Eh
Thermal correction to Enthalpy 0.273971 Eh
Thermal correction to Gibbs Free Energy 0.215339 Eh
Sum of electronic and zero-point Energies -918.370719 Eh
Sum of electronic and thermal Energies -918.355037 Eh
Sum of electronic and thermal Enthalpies -918.354093 Eh
Sum of electronic and thermal Free Energies -918.412725 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5411 1.1879 0.0026 2.8051

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.5592 -107.4222 -134.7141 3.0436 0.0019 0.0075

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