GENERAL INFO

Title: 000219756
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128645
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H15N5
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: -967.392632539 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8207 2.2162 0.0629 2.8689

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.9473 -122.0415 -141.5268 8.5276 0.4704 0.5954

JOB |

Energies

Energy Value Units
SCF Done: -967.392634580 Eh
Zero-point correction 0.295405 Eh
Thermal correction to Energy 0.313471 Eh
Thermal correction to Enthalpy 0.314416 Eh
Thermal correction to Gibbs Free Energy 0.248097 Eh
Sum of electronic and zero-point Energies -967.097230 Eh
Sum of electronic and thermal Energies -967.079163 Eh
Sum of electronic and thermal Enthalpies -967.078219 Eh
Sum of electronic and thermal Free Energies -967.144538 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8352 2.2051 0.0009 2.8689

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.0184 -122.1333 -141.5464 -8.3864 -0.0005 0.0095

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