GENERAL INFO

Title: 000080875
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50358
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 32 H 18 N 2 O 2
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: -1488.25023556 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -0.0015 0.0015

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.4681 -208.7197 -197.9922 23.5710 0.0006 -0.0251

JOB |

Energies

Energy Value Units
SCF Done: -1488.25020746 Eh
Zero-point correction 0.403406 Eh
Thermal correction to Energy 0.428045 Eh
Thermal correction to Enthalpy 0.428990 Eh
Thermal correction to Gibbs Free Energy 0.348847 Eh
Sum of electronic and zero-point Energies -1487.846802 Eh
Sum of electronic and thermal Energies -1487.822162 Eh
Sum of electronic and thermal Enthalpies -1487.821218 Eh
Sum of electronic and thermal Free Energies -1487.901360 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -0.0015 0.0015

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.6898 -207.4999 -197.9918 24.5100 0.0059 -0.0295

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