GENERAL INFO

Title: 000123034
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91638
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: -1075.17128486 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0899 0.0899

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.0727 -137.4992 -168.2621 -1.2338 0.0002 -0.0002

JOB |

Energies

Energy Value Units
SCF Done: -1075.17128690 Eh
Zero-point correction 0.341895 Eh
Thermal correction to Energy 0.360330 Eh
Thermal correction to Enthalpy 0.361274 Eh
Thermal correction to Gibbs Free Energy 0.296799 Eh
Sum of electronic and zero-point Energies -1074.829392 Eh
Sum of electronic and thermal Energies -1074.810957 Eh
Sum of electronic and thermal Enthalpies -1074.810013 Eh
Sum of electronic and thermal Free Energies -1074.874488 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0899 0.0899

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.0994 -137.4730 -168.2628 -1.2487 -0.0002 0.0002

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