GENERAL INFO

Title: 000272334
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171338
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H13N3
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: -932.938482586 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3604 3.2795 -2.8405 4.3536

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.9110 -139.4051 -133.9190 -8.1853 2.6500 0.0806

JOB |

Energies

Energy Value Units
SCF Done: -932.938501701 Eh
Zero-point correction 0.273554 Eh
Thermal correction to Energy 0.291052 Eh
Thermal correction to Enthalpy 0.291996 Eh
Thermal correction to Gibbs Free Energy 0.226616 Eh
Sum of electronic and zero-point Energies -932.664948 Eh
Sum of electronic and thermal Energies -932.647449 Eh
Sum of electronic and thermal Enthalpies -932.646505 Eh
Sum of electronic and thermal Free Energies -932.711886 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5853 -4.1221 1.2730 4.3537

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.5692 -134.4272 -138.8610 -9.3640 3.1758 3.6188

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