GENERAL INFO

Title: 000135998
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69993
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: -1304.76967425 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.1367 0.0000 0.1367

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.4075 -162.8187 -207.8919 0.0000 -0.0017 0.0006

JOB |

Energies

Energy Value Units
SCF Done: -1304.76967427 Eh
Zero-point correction 0.401978 Eh
Thermal correction to Energy 0.423988 Eh
Thermal correction to Enthalpy 0.424932 Eh
Thermal correction to Gibbs Free Energy 0.351997 Eh
Sum of electronic and zero-point Energies -1304.367696 Eh
Sum of electronic and thermal Energies -1304.345686 Eh
Sum of electronic and thermal Enthalpies -1304.344742 Eh
Sum of electronic and thermal Free Energies -1304.417677 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.1367 0.0000 0.1367

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.4075 -162.8209 -207.8919 0.0001 0.0017 -0.0006

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