GENERAL INFO

Title: 000078018
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53473
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: -769.501583333 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0762 0.0335 0.0271 0.0875

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.4437 -111.7829 -112.0091 -1.2724 -0.1664 8.0717

JOB |

Energies

Energy Value Units
SCF Done: -769.501574078 Eh
Zero-point correction 0.270681 Eh
Thermal correction to Energy 0.285036 Eh
Thermal correction to Enthalpy 0.285980 Eh
Thermal correction to Gibbs Free Energy 0.228903 Eh
Sum of electronic and zero-point Energies -769.230893 Eh
Sum of electronic and thermal Energies -769.216538 Eh
Sum of electronic and thermal Enthalpies -769.215594 Eh
Sum of electronic and thermal Free Energies -769.272671 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0748 -0.0456 0.0055 0.0878

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.5421 -104.4592 -119.2381 -1.3844 -0.5348 -3.3579

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