GENERAL INFO

Title: 000103718
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83616
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 25 H 23 Cl 2 N 4 O 2
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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -2253.91586710 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1840 1.7402 5.1102 5.4015

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.7492 -145.0707 -188.7443 16.1151 -21.8807 4.1241

JOB |

Energies

Energy Value Units
SCF Done: -2253.91587028 Eh
Zero-point correction 0.430624 Eh
Thermal correction to Energy 0.461015 Eh
Thermal correction to Enthalpy 0.461959 Eh
Thermal correction to Gibbs Free Energy 0.365703 Eh
Sum of electronic and zero-point Energies -2253.485246 Eh
Sum of electronic and thermal Energies -2253.454856 Eh
Sum of electronic and thermal Enthalpies -2253.453911 Eh
Sum of electronic and thermal Free Energies -2253.550167 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3315 -1.8260 -4.6870 5.2034

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.9189 -144.4577 -190.6265 -16.0021 21.4193 5.6973

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