GENERAL INFO

Title: 000294600
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186154
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H24N6
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: -1103.53455254 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2181 5.1022 -1.6374 5.4952

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.0705 -139.3291 -152.1343 -0.0752 1.8308 -7.3966

JOB |

Energies

Energy Value Units
SCF Done: -1103.53450341 Eh
Zero-point correction 0.408515 Eh
Thermal correction to Energy 0.433408 Eh
Thermal correction to Enthalpy 0.434352 Eh
Thermal correction to Gibbs Free Energy 0.350988 Eh
Sum of electronic and zero-point Energies -1103.125988 Eh
Sum of electronic and thermal Energies -1103.101096 Eh
Sum of electronic and thermal Enthalpies -1103.100151 Eh
Sum of electronic and thermal Free Energies -1103.183516 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2215 -5.3365 1.2928 5.4953

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.2780 -138.7999 -152.9012 3.7872 -1.6874 -6.8683

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