GENERAL INFO

Title: 000115326
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89986
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: -919.768604331 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4502 0.3277 0.4357 1.5493

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.9511 -108.9788 -137.1890 0.9693 5.3742 -3.4105

JOB |

Energies

Energy Value Units
SCF Done: -919.768600951 Eh
Zero-point correction 0.278618 Eh
Thermal correction to Energy 0.295182 Eh
Thermal correction to Enthalpy 0.296126 Eh
Thermal correction to Gibbs Free Energy 0.234979 Eh
Sum of electronic and zero-point Energies -919.489983 Eh
Sum of electronic and thermal Energies -919.473419 Eh
Sum of electronic and thermal Enthalpies -919.472475 Eh
Sum of electronic and thermal Free Energies -919.533622 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4485 0.3303 0.4395 1.5493

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.5624 -109.0407 -137.0797 1.0930 5.5428 -3.6619

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