GENERAL INFO

Title: 000020178
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15086
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 32 H 22 N 4 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: -1599.98810147 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 2.0655 2.0655

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.2438 -222.1270 -224.6915 -37.0517 0.0000 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -1599.98808941 Eh
Zero-point correction 0.459326 Eh
Thermal correction to Energy 0.488778 Eh
Thermal correction to Enthalpy 0.489723 Eh
Thermal correction to Gibbs Free Energy 0.398270 Eh
Sum of electronic and zero-point Energies -1599.528764 Eh
Sum of electronic and thermal Energies -1599.499311 Eh
Sum of electronic and thermal Enthalpies -1599.498367 Eh
Sum of electronic and thermal Free Energies -1599.589819 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 2.0653 2.0653

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.8044 -224.5655 -224.7033 -33.4794 0.0000 -0.0001

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