GENERAL INFO

Title: 000054321
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34861
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 23 Cl 2 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: -2011.05939113 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2658 1.1177 0.9214 6.4311

Quadrupole moment

XX YY ZZ XY XZ YZ
-222.0716 -178.5359 -187.4931 -5.3145 -3.0147 4.2225

JOB |

Energies

Energy Value Units
SCF Done: -2011.05946501 Eh
Zero-point correction 0.409949 Eh
Thermal correction to Energy 0.435913 Eh
Thermal correction to Enthalpy 0.436857 Eh
Thermal correction to Gibbs Free Energy 0.348945 Eh
Sum of electronic and zero-point Energies -2010.649516 Eh
Sum of electronic and thermal Energies -2010.623552 Eh
Sum of electronic and thermal Enthalpies -2010.622608 Eh
Sum of electronic and thermal Free Energies -2010.710520 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2646 -1.4330 -0.2322 6.4306

Quadrupole moment

XX YY ZZ XY XZ YZ
-214.0756 -177.1494 -188.8228 5.0842 -0.3230 -1.9953

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