GENERAL INFO

Title: 000264665
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162630
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H20ClN5
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: -1468.41298577 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8811 4.6960 -0.2060 5.0630

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.4062 -159.3125 -146.1231 -4.9488 -3.5772 -2.1600

JOB |

Energies

Energy Value Units
SCF Done: -1468.41295804 Eh
Zero-point correction 0.355453 Eh
Thermal correction to Energy 0.378785 Eh
Thermal correction to Enthalpy 0.379730 Eh
Thermal correction to Gibbs Free Energy 0.299527 Eh
Sum of electronic and zero-point Energies -1468.057505 Eh
Sum of electronic and thermal Energies -1468.034173 Eh
Sum of electronic and thermal Enthalpies -1468.033229 Eh
Sum of electronic and thermal Free Energies -1468.113431 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2244 -4.5386 0.2799 5.0621

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.1111 -156.3481 -146.7042 -5.9752 4.1742 2.9430

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