GENERAL INFO

Title: 000295931
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186703
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H19ClN6O
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: -1597.72060673 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6615 1.5998 1.7830 3.5808

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.8401 -162.8422 -159.6270 -1.4206 4.4566 3.7280

JOB |

Energies

Energy Value Units
SCF Done: -1597.72051866 Eh
Zero-point correction 0.355947 Eh
Thermal correction to Energy 0.380397 Eh
Thermal correction to Enthalpy 0.381342 Eh
Thermal correction to Gibbs Free Energy 0.298844 Eh
Sum of electronic and zero-point Energies -1597.364572 Eh
Sum of electronic and thermal Energies -1597.340121 Eh
Sum of electronic and thermal Enthalpies -1597.339177 Eh
Sum of electronic and thermal Free Energies -1597.421675 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7056 -1.1883 -2.0229 3.5812

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.7309 -163.9618 -158.4023 3.1660 -3.1785 3.0702

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