GENERAL INFO

Title: 000117094
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108745
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: -1599.99804263 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1135 0.3356 -0.1324 0.3782

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.5651 -210.2666 -220.4482 -54.4558 30.8713 -7.9354

JOB |

Energies

Energy Value Units
SCF Done: -1599.99804944 Eh
Zero-point correction 0.459366 Eh
Thermal correction to Energy 0.488010 Eh
Thermal correction to Enthalpy 0.488954 Eh
Thermal correction to Gibbs Free Energy 0.400650 Eh
Sum of electronic and zero-point Energies -1599.538684 Eh
Sum of electronic and thermal Energies -1599.510040 Eh
Sum of electronic and thermal Enthalpies -1599.509095 Eh
Sum of electronic and thermal Free Energies -1599.597400 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0892 0.3636 0.0509 0.3779

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.3471 -214.1829 -224.8134 -60.0817 0.0381 -0.0150

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