GENERAL INFO

Title: 000239935
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152890
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H28ClN3
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: -1401.86520265 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9291 -0.4203 2.8666 6.5991

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.7730 -141.3272 -148.0378 -4.1332 2.0527 6.3837

JOB |

Energies

Energy Value Units
SCF Done: -1401.86517618 Eh
Zero-point correction 0.442405 Eh
Thermal correction to Energy 0.466653 Eh
Thermal correction to Enthalpy 0.467597 Eh
Thermal correction to Gibbs Free Energy 0.385882 Eh
Sum of electronic and zero-point Energies -1401.422771 Eh
Sum of electronic and thermal Energies -1401.398523 Eh
Sum of electronic and thermal Enthalpies -1401.397579 Eh
Sum of electronic and thermal Free Energies -1401.479294 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0634 -1.2143 -2.3058 6.5997

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.5602 -138.5664 -149.4677 -0.2781 -2.2816 3.5965

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