GENERAL INFO

Title: 000278851
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174781
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C23H16N4
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: -1103.57113606 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2739 0.1604 0.1067 0.3349

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.0850 -154.0245 -153.0531 -0.1177 -0.3093 4.0457

JOB |

Energies

Energy Value Units
SCF Done: -1103.57113875 Eh
Zero-point correction 0.327378 Eh
Thermal correction to Energy 0.348143 Eh
Thermal correction to Enthalpy 0.349088 Eh
Thermal correction to Gibbs Free Energy 0.276727 Eh
Sum of electronic and zero-point Energies -1103.243761 Eh
Sum of electronic and thermal Energies -1103.222995 Eh
Sum of electronic and thermal Enthalpies -1103.222051 Eh
Sum of electronic and thermal Free Energies -1103.294412 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2724 0.1831 0.0658 0.3347

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.0785 -152.1915 -154.8813 -0.7215 0.1008 3.8498

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