GENERAL INFO

Title: 000268307
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164545
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C23H18N4O
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: -1179.88429555 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4018 -2.6835 -4.5418 5.2907

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.6625 -170.1144 -159.6730 -11.9826 -20.6504 -4.8196

JOB |

Energies

Energy Value Units
SCF Done: -1179.88428970 Eh
Zero-point correction 0.353091 Eh
Thermal correction to Energy 0.376248 Eh
Thermal correction to Enthalpy 0.377192 Eh
Thermal correction to Gibbs Free Energy 0.297488 Eh
Sum of electronic and zero-point Energies -1179.531199 Eh
Sum of electronic and thermal Energies -1179.508042 Eh
Sum of electronic and thermal Enthalpies -1179.507098 Eh
Sum of electronic and thermal Free Energies -1179.586801 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4882 5.2362 -0.5807 5.2909

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.9451 -165.3506 -164.9050 22.7018 -2.0384 7.8517

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