GENERAL INFO

Title: 000020194
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15176
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 28 Cl 3 N 3 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: -2511.12499174 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8618 -5.3654 4.3433 7.4728

Quadrupole moment

XX YY ZZ XY XZ YZ
-199.3720 -224.0842 -190.9790 15.3335 22.3492 2.6221

JOB |

Energies

Energy Value Units
SCF Done: -2511.12489494 Eh
Zero-point correction 0.465494 Eh
Thermal correction to Energy 0.495980 Eh
Thermal correction to Enthalpy 0.496925 Eh
Thermal correction to Gibbs Free Energy 0.399744 Eh
Sum of electronic and zero-point Energies -2510.659401 Eh
Sum of electronic and thermal Energies -2510.628915 Eh
Sum of electronic and thermal Enthalpies -2510.627970 Eh
Sum of electronic and thermal Free Energies -2510.725151 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1552 -5.4663 4.0005 7.4727

Quadrupole moment

XX YY ZZ XY XZ YZ
-197.4414 -224.4547 -187.7894 16.4505 20.2218 0.1552

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