GENERAL INFO

Title: 000255783
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/156253
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H20N4
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: -953.665461888 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0037 -5.0085 0.0557 5.0088

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.2117 -131.1047 -135.1456 -0.0396 -3.5734 -0.0453

JOB |

Energies

Energy Value Units
SCF Done: -953.665451824 Eh
Zero-point correction 0.347183 Eh
Thermal correction to Energy 0.368967 Eh
Thermal correction to Enthalpy 0.369911 Eh
Thermal correction to Gibbs Free Energy 0.293922 Eh
Sum of electronic and zero-point Energies -953.318269 Eh
Sum of electronic and thermal Energies -953.296485 Eh
Sum of electronic and thermal Enthalpies -953.295541 Eh
Sum of electronic and thermal Free Energies -953.371530 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0039 5.0085 -0.0032 5.0085

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.6070 -131.8061 -134.7497 0.0049 4.9083 -0.0018

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