GENERAL INFO

Title: 000136003
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69990
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 28 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: -1074.02419080 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0000 0.0000

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.4599 -133.3379 -170.2284 0.0000 0.0001 -0.0002

JOB |

Energies

Energy Value Units
SCF Done: -1074.02419081 Eh
Zero-point correction 0.322313 Eh
Thermal correction to Energy 0.339505 Eh
Thermal correction to Enthalpy 0.340449 Eh
Thermal correction to Gibbs Free Energy 0.278662 Eh
Sum of electronic and zero-point Energies -1073.701878 Eh
Sum of electronic and thermal Energies -1073.684686 Eh
Sum of electronic and thermal Enthalpies -1073.683742 Eh
Sum of electronic and thermal Free Energies -1073.745529 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0000 0.0000

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.4599 -133.3379 -170.2284 0.0000 -0.0001 -0.0002

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