GENERAL INFO

Title: 000090829
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60519
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 25 Cl 1 N 4 O 1
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: -1644.04023887 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2657 -2.2554 0.7107 3.2749

Quadrupole moment

XX YY ZZ XY XZ YZ
-193.4154 -169.1033 -174.4185 14.1100 -11.9988 -1.0816

JOB |

Energies

Energy Value Units
SCF Done: -1644.04022841 Eh
Zero-point correction 0.436200 Eh
Thermal correction to Energy 0.462391 Eh
Thermal correction to Enthalpy 0.463335 Eh
Thermal correction to Gibbs Free Energy 0.373099 Eh
Sum of electronic and zero-point Energies -1643.604029 Eh
Sum of electronic and thermal Energies -1643.577837 Eh
Sum of electronic and thermal Enthalpies -1643.576893 Eh
Sum of electronic and thermal Free Energies -1643.667129 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3300 2.2664 -0.3978 3.2747

Quadrupole moment

XX YY ZZ XY XZ YZ
-193.3247 -167.4221 -174.0410 -13.6772 9.6557 -1.2499

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