GENERAL INFO

Title: 000136038
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69956
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 34 H 20
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: -1305.93239012 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -0.0004 0.0004

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.8470 -162.7672 -210.2027 0.0000 0.0032 0.0014

JOB |

Energies

Energy Value Units
SCF Done: -1305.93239014 Eh
Zero-point correction 0.423027 Eh
Thermal correction to Energy 0.446426 Eh
Thermal correction to Enthalpy 0.447370 Eh
Thermal correction to Gibbs Free Energy 0.369864 Eh
Sum of electronic and zero-point Energies -1305.509363 Eh
Sum of electronic and thermal Energies -1305.485964 Eh
Sum of electronic and thermal Enthalpies -1305.485020 Eh
Sum of electronic and thermal Free Energies -1305.562526 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0004 0.0004

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.8469 -162.7672 -210.2027 0.0000 -0.0032 0.0014

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