GENERAL INFO

Title: 000042267
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31988
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: -918.629741730 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9948 -1.5680 -0.4972 2.5856

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.3254 -102.9789 -134.3152 7.2923 2.0112 1.8219

JOB |

Energies

Energy Value Units
SCF Done: -918.629754818 Eh
Zero-point correction 0.257347 Eh
Thermal correction to Energy 0.273044 Eh
Thermal correction to Enthalpy 0.273988 Eh
Thermal correction to Gibbs Free Energy 0.215263 Eh
Sum of electronic and zero-point Energies -918.372408 Eh
Sum of electronic and thermal Energies -918.356711 Eh
Sum of electronic and thermal Enthalpies -918.355766 Eh
Sum of electronic and thermal Free Energies -918.414492 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9745 1.5954 0.4912 2.5856

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.7245 -103.1861 -134.3750 -7.4245 -1.8872 1.4481

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