GENERAL INFO

Title: 000243235
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147890
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H18N6
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: -1061.81898827 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1655 2.4914 -4.3984 5.1877

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.0229 -141.6319 -145.4650 -0.6179 1.2503 10.0682

JOB |

Energies

Energy Value Units
SCF Done: -1061.81894943 Eh
Zero-point correction 0.340121 Eh
Thermal correction to Energy 0.358597 Eh
Thermal correction to Enthalpy 0.359541 Eh
Thermal correction to Gibbs Free Energy 0.292276 Eh
Sum of electronic and zero-point Energies -1061.478828 Eh
Sum of electronic and thermal Energies -1061.460353 Eh
Sum of electronic and thermal Enthalpies -1061.459408 Eh
Sum of electronic and thermal Free Energies -1061.526674 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3718 2.8093 4.1392 5.1873

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.1338 -142.9903 -144.1171 1.9293 0.2859 -10.1599

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