GENERAL INFO

Title: 000042027
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27018
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 12 O 1
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: -843.484820490 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0611 -1.5636 0.0000 1.5648

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.2483 -103.4754 -129.3420 -10.5967 -0.0002 0.0002

JOB |

Energies

Energy Value Units
SCF Done: -843.484820449 Eh
Zero-point correction 0.253757 Eh
Thermal correction to Energy 0.268034 Eh
Thermal correction to Enthalpy 0.268979 Eh
Thermal correction to Gibbs Free Energy 0.213419 Eh
Sum of electronic and zero-point Energies -843.231063 Eh
Sum of electronic and thermal Energies -843.216786 Eh
Sum of electronic and thermal Enthalpies -843.215842 Eh
Sum of electronic and thermal Free Energies -843.271401 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0610 1.5636 0.0000 1.5648

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.2552 -103.4642 -129.3420 -10.5210 0.0002 -0.0003

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