GENERAL INFO

Title: 000281058
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176145
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H24N4
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: -994.123656252 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6140 0.3059 3.4468 3.8182

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.7190 -135.3772 -150.4022 0.2672 -0.8384 2.0694

JOB |

Energies

Energy Value Units
SCF Done: -994.123546515 Eh
Zero-point correction 0.401133 Eh
Thermal correction to Energy 0.421889 Eh
Thermal correction to Enthalpy 0.422834 Eh
Thermal correction to Gibbs Free Energy 0.352048 Eh
Sum of electronic and zero-point Energies -993.722414 Eh
Sum of electronic and thermal Energies -993.701657 Eh
Sum of electronic and thermal Enthalpies -993.700713 Eh
Sum of electronic and thermal Free Energies -993.771499 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9255 0.2997 -3.2836 3.8183

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.8908 -135.0812 -150.5483 0.5396 -1.5262 0.6311

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