GENERAL INFO

Title: 000060795
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45314
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 27 Cl 2 N 3 O 2
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: -2125.70297189 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7085 -5.1633 0.1233 5.4400

Quadrupole moment

XX YY ZZ XY XZ YZ
-281.8256 -181.9255 -194.1843 -4.9933 -2.7742 2.8844

JOB |

Energies

Energy Value Units
SCF Done: -2125.70290326 Eh
Zero-point correction 0.460697 Eh
Thermal correction to Energy 0.489089 Eh
Thermal correction to Enthalpy 0.490033 Eh
Thermal correction to Gibbs Free Energy 0.396122 Eh
Sum of electronic and zero-point Energies -2125.242206 Eh
Sum of electronic and thermal Energies -2125.213814 Eh
Sum of electronic and thermal Enthalpies -2125.212870 Eh
Sum of electronic and thermal Free Energies -2125.306781 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5310 5.1903 0.5587 5.4402

Quadrupole moment

XX YY ZZ XY XZ YZ
-283.3908 -179.9563 -194.6546 -11.9955 2.6484 -1.6263

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