GENERAL INFO

Title: 000147889
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80602
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 26 H 28 Cl 1 N 3
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: -1630.21515195 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3820 3.3727 0.6471 6.3843

Quadrupole moment

XX YY ZZ XY XZ YZ
-193.8609 -174.5233 -189.9924 -10.2770 13.9842 3.8563

JOB |

Energies

Energy Value Units
SCF Done: -1630.21515226 Eh
Zero-point correction 0.478073 Eh
Thermal correction to Energy 0.505818 Eh
Thermal correction to Enthalpy 0.506763 Eh
Thermal correction to Gibbs Free Energy 0.412943 Eh
Sum of electronic and zero-point Energies -1629.737079 Eh
Sum of electronic and thermal Energies -1629.709334 Eh
Sum of electronic and thermal Enthalpies -1629.708390 Eh
Sum of electronic and thermal Free Energies -1629.802210 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1042 -3.7485 0.8138 6.3848

Quadrupole moment

XX YY ZZ XY XZ YZ
-201.6809 -172.9726 -189.2973 -7.6641 -14.4342 -3.3950

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