GENERAL INFO

Title: 000214347
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128043
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H19N5
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: -1045.91221386 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.1706 2.3604 0.1983 8.5070

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.0987 -153.4524 -144.2135 -31.5429 -4.4929 1.4249

JOB |

Energies

Energy Value Units
SCF Done: -1045.91223871 Eh
Zero-point correction 0.347372 Eh
Thermal correction to Energy 0.370507 Eh
Thermal correction to Enthalpy 0.371451 Eh
Thermal correction to Gibbs Free Energy 0.292451 Eh
Sum of electronic and zero-point Energies -1045.564867 Eh
Sum of electronic and thermal Energies -1045.541732 Eh
Sum of electronic and thermal Enthalpies -1045.540788 Eh
Sum of electronic and thermal Free Energies -1045.619788 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.1362 2.3860 -0.6910 8.5070

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.5060 -152.3393 -146.1304 -31.7616 5.9021 4.5362

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