GENERAL INFO

Title: 000123090
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91584
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 14
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: -769.501012880 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1997 -0.0579 0.0000 0.2080

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.0073 -106.4066 -117.1098 0.9569 -0.0002 -0.0029

JOB |

Energies

Energy Value Units
SCF Done: -769.501015938 Eh
Zero-point correction 0.270420 Eh
Thermal correction to Energy 0.284161 Eh
Thermal correction to Enthalpy 0.285105 Eh
Thermal correction to Gibbs Free Energy 0.229676 Eh
Sum of electronic and zero-point Energies -769.230596 Eh
Sum of electronic and thermal Energies -769.216855 Eh
Sum of electronic and thermal Enthalpies -769.215911 Eh
Sum of electronic and thermal Free Energies -769.271340 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1993 0.0595 0.0000 0.2080

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.9997 -106.4213 -117.1097 -0.8889 0.0002 -0.0029

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