GENERAL INFO

Title: 000135994
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69997
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: -1304.73845720 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 -0.1044 0.0359 0.1104

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.3101 -166.1717 -202.5866 -0.0015 0.0015 4.5284

JOB |

Energies

Energy Value Units
SCF Done: -1304.73845154 Eh
Zero-point correction 0.400334 Eh
Thermal correction to Energy 0.422383 Eh
Thermal correction to Enthalpy 0.423327 Eh
Thermal correction to Gibbs Free Energy 0.351132 Eh
Sum of electronic and zero-point Energies -1304.338118 Eh
Sum of electronic and thermal Energies -1304.316069 Eh
Sum of electronic and thermal Enthalpies -1304.315125 Eh
Sum of electronic and thermal Free Energies -1304.387320 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 -0.1038 0.0374 0.1103

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.3098 -166.0493 -202.7074 -0.0013 0.0010 4.0127

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