GENERAL INFO

Title: 000009798
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8082
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 28 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: -1075.18875572 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0146 -0.0001 0.0000 0.0146

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.6694 -139.0359 -167.0049 -0.0002 0.0003 0.5216

JOB |

Energies

Energy Value Units
SCF Done: -1075.18875369 Eh
Zero-point correction 0.342348 Eh
Thermal correction to Energy 0.360773 Eh
Thermal correction to Enthalpy 0.361718 Eh
Thermal correction to Gibbs Free Energy 0.297174 Eh
Sum of electronic and zero-point Energies -1074.846406 Eh
Sum of electronic and thermal Energies -1074.827980 Eh
Sum of electronic and thermal Enthalpies -1074.827036 Eh
Sum of electronic and thermal Free Energies -1074.891579 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0146 0.0001 0.0000 0.0146

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.6699 -139.0331 -167.0079 0.0002 -0.0001 -0.4334

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