GENERAL INFO

Title: 000212787
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/125195
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H20N6
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: -1025.02048591 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.7808 0.7747 -0.3091 8.8203

Quadrupole moment

XX YY ZZ XY XZ YZ
-203.6685 -132.0465 -135.8630 -11.6880 2.7459 -0.8445

JOB |

Energies

Energy Value Units
SCF Done: -1025.02050068 Eh
Zero-point correction 0.356400 Eh
Thermal correction to Energy 0.376702 Eh
Thermal correction to Enthalpy 0.377646 Eh
Thermal correction to Gibbs Free Energy 0.303289 Eh
Sum of electronic and zero-point Energies -1024.664101 Eh
Sum of electronic and thermal Energies -1024.643799 Eh
Sum of electronic and thermal Enthalpies -1024.642855 Eh
Sum of electronic and thermal Free Energies -1024.717212 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.7773 0.7256 -0.4678 8.8196

Quadrupole moment

XX YY ZZ XY XZ YZ
-203.6926 -132.0667 -135.9883 -12.8202 -0.4762 -0.8138

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