GENERAL INFO

Title: 000136002
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69991
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: -1075.16920178 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0533 0.0000 0.0533

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.9997 -137.8093 -166.9411 0.0003 -5.6510 -0.0021

JOB |

Energies

Energy Value Units
SCF Done: -1075.16920535 Eh
Zero-point correction 0.341286 Eh
Thermal correction to Energy 0.359854 Eh
Thermal correction to Enthalpy 0.360798 Eh
Thermal correction to Gibbs Free Energy 0.296062 Eh
Sum of electronic and zero-point Energies -1074.827920 Eh
Sum of electronic and thermal Energies -1074.809352 Eh
Sum of electronic and thermal Enthalpies -1074.808407 Eh
Sum of electronic and thermal Free Energies -1074.873143 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.0533 0.0000 0.0533

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.8440 -137.8119 -167.0963 0.0000 5.2224 0.0003

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