GENERAL INFO

Title: 000241317
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147024
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: -1179.88198815 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0103 -6.1541 -0.7461 6.1991

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.3902 -148.7128 -172.4503 -0.0780 0.1151 2.5398

JOB |

Energies

Energy Value Units
SCF Done: -1179.88200631 Eh
Zero-point correction 0.353914 Eh
Thermal correction to Energy 0.377115 Eh
Thermal correction to Enthalpy 0.378059 Eh
Thermal correction to Gibbs Free Energy 0.297748 Eh
Sum of electronic and zero-point Energies -1179.528092 Eh
Sum of electronic and thermal Energies -1179.504892 Eh
Sum of electronic and thermal Enthalpies -1179.503947 Eh
Sum of electronic and thermal Free Energies -1179.584259 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0081 6.1992 0.0207 6.1993

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.3896 -148.6047 -172.7165 0.0582 -0.1940 -0.4394

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