GENERAL INFO

Title: 000131120
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75375
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 19 Cl 1 N 2 O 3
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: -1643.34335378 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.1878 -4.6817 2.3565 9.7217

Quadrupole moment

XX YY ZZ XY XZ YZ
-186.3426 -183.7158 -150.6213 -23.3586 3.7611 1.3381

JOB |

Energies

Energy Value Units
SCF Done: -1643.34339745 Eh
Zero-point correction 0.356746 Eh
Thermal correction to Energy 0.382905 Eh
Thermal correction to Enthalpy 0.383849 Eh
Thermal correction to Gibbs Free Energy 0.297163 Eh
Sum of electronic and zero-point Energies -1642.986651 Eh
Sum of electronic and thermal Energies -1642.960493 Eh
Sum of electronic and thermal Enthalpies -1642.959548 Eh
Sum of electronic and thermal Free Energies -1643.046234 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.8766 0.7770 3.8864 9.7212

Quadrupole moment

XX YY ZZ XY XZ YZ
-188.3121 -165.4569 -160.9274 -14.1318 -16.2183 -11.8448

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