GENERAL INFO

Title: 000217508
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/133717
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H19ClN4
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: -1451.19017350 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6821 -1.3225 0.8510 4.9392

Quadrupole moment

XX YY ZZ XY XZ YZ
-195.3540 -146.4482 -155.8644 -4.4076 1.4815 7.1311

JOB |

Energies

Energy Value Units
SCF Done: -1451.19016936 Eh
Zero-point correction 0.349395 Eh
Thermal correction to Energy 0.371072 Eh
Thermal correction to Enthalpy 0.372016 Eh
Thermal correction to Gibbs Free Energy 0.295247 Eh
Sum of electronic and zero-point Energies -1450.840774 Eh
Sum of electronic and thermal Energies -1450.819098 Eh
Sum of electronic and thermal Enthalpies -1450.818154 Eh
Sum of electronic and thermal Free Energies -1450.894923 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4385 1.9999 0.8386 4.9400

Quadrupole moment

XX YY ZZ XY XZ YZ
-201.9011 -146.5923 -154.9975 3.2109 -1.2538 -7.2625

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