GENERAL INFO

Title: 000290157
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182806
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H15N3
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: -934.109666971 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0209 -0.0748 -0.0567 1.0252

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.3597 -115.9796 -141.9556 2.5851 -0.4665 6.5199

JOB |

Energies

Energy Value Units
SCF Done: -934.109726601 Eh
Zero-point correction 0.296037 Eh
Thermal correction to Energy 0.313516 Eh
Thermal correction to Enthalpy 0.314460 Eh
Thermal correction to Gibbs Free Energy 0.248655 Eh
Sum of electronic and zero-point Energies -933.813690 Eh
Sum of electronic and thermal Energies -933.796210 Eh
Sum of electronic and thermal Enthalpies -933.795266 Eh
Sum of electronic and thermal Free Energies -933.861072 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0237 0.0648 -0.0108 1.0258

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.4419 -114.3299 -143.5322 2.5195 0.1808 0.1101

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