GENERAL INFO

Title: 000162131
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100390
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 20 N 6
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: -1024.99117150 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3653 0.1756 -0.2083 1.3922

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.3509 -134.3101 -139.6291 14.3237 -1.6845 0.5067

JOB |

Energies

Energy Value Units
SCF Done: -1024.99115909 Eh
Zero-point correction 0.351609 Eh
Thermal correction to Energy 0.374237 Eh
Thermal correction to Enthalpy 0.375181 Eh
Thermal correction to Gibbs Free Energy 0.295343 Eh
Sum of electronic and zero-point Energies -1024.639550 Eh
Sum of electronic and thermal Energies -1024.616923 Eh
Sum of electronic and thermal Enthalpies -1024.615978 Eh
Sum of electronic and thermal Free Energies -1024.695816 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3606 -0.2065 -0.2112 1.3923

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.5343 -134.5607 -138.9355 14.8154 -4.0332 -2.1520

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