GENERAL INFO

Title: 000094573
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61690
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 16
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: -770.708847842 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.6040 0.0000 0.6040

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.7349 -102.0696 -123.6781 0.0000 1.4415 -0.0002

JOB |

Energies

Energy Value Units
SCF Done: -770.708847055 Eh
Zero-point correction 0.292318 Eh
Thermal correction to Energy 0.307840 Eh
Thermal correction to Enthalpy 0.308784 Eh
Thermal correction to Gibbs Free Energy 0.250615 Eh
Sum of electronic and zero-point Energies -770.416529 Eh
Sum of electronic and thermal Energies -770.401007 Eh
Sum of electronic and thermal Enthalpies -770.400063 Eh
Sum of electronic and thermal Free Energies -770.458232 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.6041 0.0000 0.6041

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.7204 -102.1348 -123.6925 0.0000 -1.3114 0.0000

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