GENERAL INFO

Title: 000117696
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90434
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 17 Cl 1 N 4
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: -1526.11668020 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7742 2.6631 0.3802 5.4800

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.8032 -146.6009 -170.9162 -2.3167 -0.1965 -0.4609

JOB |

Energies

Energy Value Units
SCF Done: -1526.11675487 Eh
Zero-point correction 0.337536 Eh
Thermal correction to Energy 0.358917 Eh
Thermal correction to Enthalpy 0.359861 Eh
Thermal correction to Gibbs Free Energy 0.286773 Eh
Sum of electronic and zero-point Energies -1525.779219 Eh
Sum of electronic and thermal Energies -1525.757838 Eh
Sum of electronic and thermal Enthalpies -1525.756893 Eh
Sum of electronic and thermal Free Energies -1525.829982 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4140 0.6487 0.5377 5.4792

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.0305 -147.2885 -170.9700 4.2830 -0.1084 -0.0471

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