GENERAL INFO

Title: 000187506
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111536
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 14 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: -919.816348530 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0039 6.7022 0.0072 6.7022

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.1381 -134.8360 -131.0106 0.0193 0.0026 1.6684

JOB |

Energies

Energy Value Units
SCF Done: -919.816348556 Eh
Zero-point correction 0.277063 Eh
Thermal correction to Energy 0.294574 Eh
Thermal correction to Enthalpy 0.295518 Eh
Thermal correction to Gibbs Free Energy 0.230633 Eh
Sum of electronic and zero-point Energies -919.539286 Eh
Sum of electronic and thermal Energies -919.521775 Eh
Sum of electronic and thermal Enthalpies -919.520831 Eh
Sum of electronic and thermal Free Energies -919.585716 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0031 6.7022 0.0222 6.7022

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.1382 -131.6799 -131.0147 0.0141 -0.0020 -0.0750

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