GENERAL INFO

Title: 000136006
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69987
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 32 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: -1227.48658124 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0641 0.0000 0.0641

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.5651 -151.6238 -194.4669 0.0002 0.0004 0.0017

JOB |

Energies

Energy Value Units
SCF Done: -1227.48658123 Eh
Zero-point correction 0.369334 Eh
Thermal correction to Energy 0.389253 Eh
Thermal correction to Enthalpy 0.390198 Eh
Thermal correction to Gibbs Free Energy 0.322217 Eh
Sum of electronic and zero-point Energies -1227.117248 Eh
Sum of electronic and thermal Energies -1227.097328 Eh
Sum of electronic and thermal Enthalpies -1227.096384 Eh
Sum of electronic and thermal Free Energies -1227.164364 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.0641 0.0000 0.0641

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.5651 -151.6258 -194.4669 -0.0002 -0.0004 0.0017

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