GENERAL INFO

Title: 000135993
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69998
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 34 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: -1303.62182270 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0469 -0.0005 0.0469

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.5047 -160.8543 -205.4445 0.0000 0.0013 -0.0006

JOB |

Energies

Energy Value Units
SCF Done: -1303.62182268 Eh
Zero-point correction 0.381637 Eh
Thermal correction to Energy 0.402241 Eh
Thermal correction to Enthalpy 0.403186 Eh
Thermal correction to Gibbs Free Energy 0.334099 Eh
Sum of electronic and zero-point Energies -1303.240185 Eh
Sum of electronic and thermal Energies -1303.219581 Eh
Sum of electronic and thermal Enthalpies -1303.218637 Eh
Sum of electronic and thermal Free Energies -1303.287724 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.0469 0.0005 0.0469

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.5048 -160.8550 -205.4445 0.0000 -0.0013 -0.0006

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