GENERAL INFO

Title: 000006025
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3917
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: -770.654814905 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0055 -0.3676 -0.1096 0.3836

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.2146 -105.5055 -116.3745 0.3489 3.4136 2.9372

JOB |

Energies

Energy Value Units
SCF Done: -770.654836999 Eh
Zero-point correction 0.290675 Eh
Thermal correction to Energy 0.306719 Eh
Thermal correction to Enthalpy 0.307663 Eh
Thermal correction to Gibbs Free Energy 0.245415 Eh
Sum of electronic and zero-point Energies -770.364162 Eh
Sum of electronic and thermal Energies -770.348118 Eh
Sum of electronic and thermal Enthalpies -770.347174 Eh
Sum of electronic and thermal Free Energies -770.409422 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0482 0.3797 -0.0239 0.3835

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.1910 -104.5251 -117.3866 -1.3543 -2.3199 -1.0714

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