GENERAL INFO

Title: 000136015
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69978
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: -1304.76106833 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0549 0.0977 -0.0148 0.1131

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.3940 -164.5277 -204.7267 0.2435 2.8082 2.6760

JOB |

Energies

Energy Value Units
SCF Done: -1304.76104838 Eh
Zero-point correction 0.401337 Eh
Thermal correction to Energy 0.423336 Eh
Thermal correction to Enthalpy 0.424280 Eh
Thermal correction to Gibbs Free Energy 0.351796 Eh
Sum of electronic and zero-point Energies -1304.359711 Eh
Sum of electronic and thermal Energies -1304.337712 Eh
Sum of electronic and thermal Enthalpies -1304.336768 Eh
Sum of electronic and thermal Free Energies -1304.409252 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0543 0.0980 0.0157 0.1131

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.3875 -164.4893 -204.7750 -0.2872 2.7187 -2.3798

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