GENERAL INFO

Title: 000028038
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18121
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 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: -807.596893491 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4411 -0.2908 0.0000 0.5283

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.1889 -102.9215 -130.1612 -1.4245 -0.0005 0.0004

JOB |

Energies

Energy Value Units
SCF Done: -807.596805116 Eh
Zero-point correction 0.277879 Eh
Thermal correction to Energy 0.292457 Eh
Thermal correction to Enthalpy 0.293401 Eh
Thermal correction to Gibbs Free Energy 0.237244 Eh
Sum of electronic and zero-point Energies -807.318926 Eh
Sum of electronic and thermal Energies -807.304348 Eh
Sum of electronic and thermal Enthalpies -807.303404 Eh
Sum of electronic and thermal Free Energies -807.359561 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4508 0.2751 0.0000 0.5281

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.1173 -103.0422 -130.1594 1.3728 0.0005 0.0004

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