GENERAL INFO

Title: 000136013
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69980
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 34 H 18
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: -1304.76158943 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0907 -0.0023 0.0443 0.1010

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.0407 -164.8456 -204.6728 -0.4510 1.9055 -2.8962

JOB |

Energies

Energy Value Units
SCF Done: -1304.76158361 Eh
Zero-point correction 0.401320 Eh
Thermal correction to Energy 0.423334 Eh
Thermal correction to Enthalpy 0.424278 Eh
Thermal correction to Gibbs Free Energy 0.351673 Eh
Sum of electronic and zero-point Energies -1304.360264 Eh
Sum of electronic and thermal Energies -1304.338249 Eh
Sum of electronic and thermal Enthalpies -1304.337305 Eh
Sum of electronic and thermal Free Energies -1304.409910 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0906 -0.0025 0.0445 0.1010

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.0350 -164.8112 -204.7117 -0.4677 1.8434 -2.6525

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