GENERAL INFO

Title: 000119292
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90224
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: -918.627868140 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5219 0.5458 0.0195 2.5804

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.9997 -108.6406 -134.6977 0.0572 0.0694 0.4152

JOB |

Energies

Energy Value Units
SCF Done: -918.627880867 Eh
Zero-point correction 0.257455 Eh
Thermal correction to Energy 0.273088 Eh
Thermal correction to Enthalpy 0.274032 Eh
Thermal correction to Gibbs Free Energy 0.215629 Eh
Sum of electronic and zero-point Energies -918.370426 Eh
Sum of electronic and thermal Energies -918.354793 Eh
Sum of electronic and thermal Enthalpies -918.353849 Eh
Sum of electronic and thermal Free Energies -918.412251 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5201 -0.5544 0.0042 2.5804

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.1048 -108.5890 -134.7045 0.1823 -0.0244 0.0033

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