GENERAL INFO

Title: 000114966
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93983
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 35 H 24
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: -1346.39223476 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4865 0.4628 0.2556 0.7185

Quadrupole moment

XX YY ZZ XY XZ YZ
-193.8311 -177.2697 -197.0895 -7.8215 -7.9848 -2.0033

JOB |

Energies

Energy Value Units
SCF Done: -1346.39211782 Eh
Zero-point correction 0.473054 Eh
Thermal correction to Energy 0.497987 Eh
Thermal correction to Enthalpy 0.498931 Eh
Thermal correction to Gibbs Free Energy 0.416144 Eh
Sum of electronic and zero-point Energies -1345.919064 Eh
Sum of electronic and thermal Energies -1345.894131 Eh
Sum of electronic and thermal Enthalpies -1345.893187 Eh
Sum of electronic and thermal Free Energies -1345.975974 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4710 -0.4504 0.3026 0.7185

Quadrupole moment

XX YY ZZ XY XZ YZ
-193.0212 -177.2117 -197.9842 -7.4102 8.2419 1.2268

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