GENERAL INFO

Title: 000063490
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43651
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 26 H 23 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: -1757.08974725 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8708 -2.3406 -1.6410 4.8119

Quadrupole moment

XX YY ZZ XY XZ YZ
-205.1546 -176.8227 -189.2627 11.0993 -6.8919 -2.6400

JOB |

Energies

Energy Value Units
SCF Done: -1757.08973227 Eh
Zero-point correction 0.430532 Eh
Thermal correction to Energy 0.458151 Eh
Thermal correction to Enthalpy 0.459095 Eh
Thermal correction to Gibbs Free Energy 0.370431 Eh
Sum of electronic and zero-point Energies -1756.659200 Eh
Sum of electronic and thermal Energies -1756.631581 Eh
Sum of electronic and thermal Enthalpies -1756.630637 Eh
Sum of electronic and thermal Free Energies -1756.719301 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1697 -0.5852 2.3307 4.8126

Quadrupole moment

XX YY ZZ XY XZ YZ
-207.5165 -171.9067 -189.6659 -2.9046 -3.7389 -0.3406

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