GENERAL INFO

Title: 000002267
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/363
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 24 Cl 1 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: -1550.72560651 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4385 2.2790 -0.4298 3.3652

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.0863 -180.4603 -159.0811 20.3777 -1.1093 1.4401

JOB |

Energies

Energy Value Units
SCF Done: -1550.72558409 Eh
Zero-point correction 0.413958 Eh
Thermal correction to Energy 0.437409 Eh
Thermal correction to Enthalpy 0.438353 Eh
Thermal correction to Gibbs Free Energy 0.358814 Eh
Sum of electronic and zero-point Energies -1550.311626 Eh
Sum of electronic and thermal Energies -1550.288175 Eh
Sum of electronic and thermal Enthalpies -1550.287231 Eh
Sum of electronic and thermal Free Energies -1550.366770 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5701 -2.9481 -0.4140 3.3657

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.4176 -165.1104 -159.0262 26.1865 1.1798 -0.5508

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