GENERAL INFO

Title: 000044002
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29084
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 25 H 22 Cl 1 N 1 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: -1629.45575048 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7705 3.3004 -0.8392 3.4915

Quadrupole moment

XX YY ZZ XY XZ YZ
-185.2345 -162.7751 -170.8921 -8.9184 4.4440 0.6290

JOB |

Energies

Energy Value Units
SCF Done: -1629.45565186 Eh
Zero-point correction 0.399414 Eh
Thermal correction to Energy 0.425000 Eh
Thermal correction to Enthalpy 0.425944 Eh
Thermal correction to Gibbs Free Energy 0.339444 Eh
Sum of electronic and zero-point Energies -1629.056238 Eh
Sum of electronic and thermal Energies -1629.030652 Eh
Sum of electronic and thermal Enthalpies -1629.029708 Eh
Sum of electronic and thermal Free Energies -1629.116208 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6558 3.2767 1.0128 3.4918

Quadrupole moment

XX YY ZZ XY XZ YZ
-186.4420 -162.3121 -170.3979 7.1459 3.8529 0.4157

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