GENERAL INFO

Title: 000187405
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111763
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 28 Cl 2 N 2 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: -1996.46839406 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1941 3.6060 -2.7442 4.5355

Quadrupole moment

XX YY ZZ XY XZ YZ
-206.3647 -185.1058 -182.8332 20.8767 -12.1848 1.9617

JOB |

Energies

Energy Value Units
SCF Done: -1996.46837212 Eh
Zero-point correction 0.460169 Eh
Thermal correction to Energy 0.487420 Eh
Thermal correction to Enthalpy 0.488364 Eh
Thermal correction to Gibbs Free Energy 0.403203 Eh
Sum of electronic and zero-point Energies -1996.008203 Eh
Sum of electronic and thermal Energies -1995.980953 Eh
Sum of electronic and thermal Enthalpies -1995.980008 Eh
Sum of electronic and thermal Free Energies -1996.065169 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1830 3.9431 2.2345 4.5360

Quadrupole moment

XX YY ZZ XY XZ YZ
-206.4342 -184.7601 -182.7202 -23.5768 -10.5325 -1.8005

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