GENERAL INFO

Title: 000009116
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8292
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: -1075.18517985 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.0692 0.1128 0.1324

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.7429 -137.9644 -167.8751 -0.0006 0.0002 3.4245

JOB |

Energies

Energy Value Units
SCF Done: -1075.18517497 Eh
Zero-point correction 0.342313 Eh
Thermal correction to Energy 0.360729 Eh
Thermal correction to Enthalpy 0.361673 Eh
Thermal correction to Gibbs Free Energy 0.297200 Eh
Sum of electronic and zero-point Energies -1074.842862 Eh
Sum of electronic and thermal Energies -1074.824446 Eh
Sum of electronic and thermal Enthalpies -1074.823502 Eh
Sum of electronic and thermal Free Energies -1074.887975 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.0669 0.1143 0.1324

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.7428 -137.8402 -167.9978 -0.0006 0.0000 2.8385

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