GENERAL INFO

Title: 000219377
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128930
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H15N3
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: -972.173486366 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4581 0.0009 0.9917 1.0924

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.8163 -165.9980 -137.3610 -0.0067 4.5053 -0.0752

JOB |

Energies

Energy Value Units
SCF Done: -972.173491577 Eh
Zero-point correction 0.300682 Eh
Thermal correction to Energy 0.317668 Eh
Thermal correction to Enthalpy 0.318612 Eh
Thermal correction to Gibbs Free Energy 0.253731 Eh
Sum of electronic and zero-point Energies -971.872810 Eh
Sum of electronic and thermal Energies -971.855823 Eh
Sum of electronic and thermal Enthalpies -971.854879 Eh
Sum of electronic and thermal Free Energies -971.919760 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4372 -0.0006 1.0011 1.0924

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.6431 -165.9972 -137.6078 -0.0009 3.8568 -0.1142

Report data Creative Commons License
This HTML file Creative Commons License