GENERAL INFO

Title: 000135997
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69994
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: -1304.76872017 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -0.0002 0.0002

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.2501 -162.9044 -207.8967 0.3882 0.0017 0.0002

JOB |

Energies

Energy Value Units
SCF Done: -1304.76871901 Eh
Zero-point correction 0.401920 Eh
Thermal correction to Energy 0.423955 Eh
Thermal correction to Enthalpy 0.424899 Eh
Thermal correction to Gibbs Free Energy 0.351814 Eh
Sum of electronic and zero-point Energies -1304.366799 Eh
Sum of electronic and thermal Energies -1304.344764 Eh
Sum of electronic and thermal Enthalpies -1304.343820 Eh
Sum of electronic and thermal Free Energies -1304.416905 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0002 0.0002

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.2483 -162.9059 -207.8968 -0.3809 0.0017 -0.0002

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