GENERAL INFO

Title: 000043950
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29096
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 25 H 23 Cl 1 N 2 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: -1684.71469018 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1849 -2.1838 1.0796 2.7089

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.0449 -177.2280 -176.9563 3.1086 4.3115 -5.6907

JOB |

Energies

Energy Value Units
SCF Done: -1684.71471474 Eh
Zero-point correction 0.418059 Eh
Thermal correction to Energy 0.444298 Eh
Thermal correction to Enthalpy 0.445243 Eh
Thermal correction to Gibbs Free Energy 0.360839 Eh
Sum of electronic and zero-point Energies -1684.296655 Eh
Sum of electronic and thermal Energies -1684.270416 Eh
Sum of electronic and thermal Enthalpies -1684.269472 Eh
Sum of electronic and thermal Free Energies -1684.353876 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3236 -2.0823 1.1195 2.7095

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.7584 -176.5346 -176.8727 3.2518 4.4578 -5.5923

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