GENERAL INFO

Title: 000136023
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69970
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: -1075.20051248 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0002 0.0002

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.8505 -134.3105 -172.5628 0.1704 -0.0006 -0.0006

JOB |

Energies

Energy Value Units
SCF Done: -1075.20051301 Eh
Zero-point correction 0.343515 Eh
Thermal correction to Energy 0.362058 Eh
Thermal correction to Enthalpy 0.363002 Eh
Thermal correction to Gibbs Free Energy 0.296932 Eh
Sum of electronic and zero-point Energies -1074.856998 Eh
Sum of electronic and thermal Energies -1074.838455 Eh
Sum of electronic and thermal Enthalpies -1074.837511 Eh
Sum of electronic and thermal Free Energies -1074.903581 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -0.0002 0.0002

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.8508 -134.3102 -172.5628 -0.1717 0.0006 -0.0006

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