GENERAL INFO

Title: 000278846
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174778
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C23H16N4O
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: -1178.68258411 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2376 -1.3761 0.0006 2.6269

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.4615 -173.1371 -149.4299 -12.2084 0.0061 -0.0267

JOB |

Energies

Energy Value Units
SCF Done: -1178.68258411 Eh
Zero-point correction 0.330452 Eh
Thermal correction to Energy 0.350865 Eh
Thermal correction to Enthalpy 0.351809 Eh
Thermal correction to Gibbs Free Energy 0.280032 Eh
Sum of electronic and zero-point Energies -1178.352132 Eh
Sum of electronic and thermal Energies -1178.331720 Eh
Sum of electronic and thermal Enthalpies -1178.330775 Eh
Sum of electronic and thermal Free Energies -1178.402552 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2379 -1.3756 -0.0004 2.6269

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.8818 -173.1590 -149.4299 -12.0430 -0.0044 -0.0409

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