GENERAL INFO

Title: 000136021
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69972
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: -1075.20006246 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0079 0.0002 0.0079

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.9681 -134.1851 -172.5597 -0.0001 -0.0046 -0.0010

JOB |

Energies

Energy Value Units
SCF Done: -1075.20006246 Eh
Zero-point correction 0.343485 Eh
Thermal correction to Energy 0.362026 Eh
Thermal correction to Enthalpy 0.362970 Eh
Thermal correction to Gibbs Free Energy 0.296980 Eh
Sum of electronic and zero-point Energies -1074.856577 Eh
Sum of electronic and thermal Energies -1074.838037 Eh
Sum of electronic and thermal Enthalpies -1074.837093 Eh
Sum of electronic and thermal Free Energies -1074.903082 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0079 0.0002 0.0079

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.9681 -134.1849 -172.5597 -0.0001 -0.0046 -0.0010

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