GENERAL INFO

Title: 000280860
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176331
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H24ClN5O2
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: -1659.14084481 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7829 3.2438 1.1630 4.4294

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.2461 -158.2597 -169.1358 4.3032 3.2994 3.1411

JOB |

Energies

Energy Value Units
SCF Done: -1659.14089692 Eh
Zero-point correction 0.414248 Eh
Thermal correction to Energy 0.441795 Eh
Thermal correction to Enthalpy 0.442739 Eh
Thermal correction to Gibbs Free Energy 0.352482 Eh
Sum of electronic and zero-point Energies -1658.726649 Eh
Sum of electronic and thermal Energies -1658.699102 Eh
Sum of electronic and thermal Enthalpies -1658.698158 Eh
Sum of electronic and thermal Free Energies -1658.788415 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4341 -3.1058 -2.0128 4.4297

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.5129 -163.1267 -165.4274 -4.6585 -4.9165 5.1597

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