GENERAL INFO

Title: 000258140
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161276
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H17N5
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: -1044.65365187 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.6734 0.4227 0.0998 7.6857

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.7484 -134.4096 -142.5074 0.0098 2.7525 -0.0910

JOB |

Energies

Energy Value Units
SCF Done: -1044.65356673 Eh
Zero-point correction 0.324159 Eh
Thermal correction to Energy 0.345258 Eh
Thermal correction to Enthalpy 0.346202 Eh
Thermal correction to Gibbs Free Energy 0.271526 Eh
Sum of electronic and zero-point Energies -1044.329408 Eh
Sum of electronic and thermal Energies -1044.308309 Eh
Sum of electronic and thermal Enthalpies -1044.307365 Eh
Sum of electronic and thermal Free Energies -1044.382040 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.6548 0.6668 -0.1637 7.6855

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.2874 -133.9973 -142.5828 -3.1482 -1.8729 -0.7108

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