GENERAL INFO

Title: 000267192
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165357
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C30H22
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: -1154.81103899 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2486 0.0000 0.0000 0.2486

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.2279 -168.6581 -154.6692 -0.0025 -0.0026 0.0019

JOB |

Energies

Energy Value Units
SCF Done: -1154.81103899 Eh
Zero-point correction 0.414449 Eh
Thermal correction to Energy 0.436121 Eh
Thermal correction to Enthalpy 0.437065 Eh
Thermal correction to Gibbs Free Energy 0.361836 Eh
Sum of electronic and zero-point Energies -1154.396590 Eh
Sum of electronic and thermal Energies -1154.374918 Eh
Sum of electronic and thermal Enthalpies -1154.373974 Eh
Sum of electronic and thermal Free Energies -1154.449203 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2486 0.0000 0.0000 0.2486

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.2347 -168.6581 -154.6692 -0.0004 -0.0026 0.0019

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