GENERAL INFO

Title: 000002912
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2316
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 19 Cl 2 N 1 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: -2048.55854478 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3072 -0.8864 1.3590 2.8206

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.5724 -172.9925 -186.8663 -11.6871 -8.4163 -11.8632

JOB |

Energies

Energy Value Units
SCF Done: -2048.55852966 Eh
Zero-point correction 0.350299 Eh
Thermal correction to Energy 0.377827 Eh
Thermal correction to Enthalpy 0.378771 Eh
Thermal correction to Gibbs Free Energy 0.287152 Eh
Sum of electronic and zero-point Energies -2048.208231 Eh
Sum of electronic and thermal Energies -2048.180703 Eh
Sum of electronic and thermal Enthalpies -2048.179759 Eh
Sum of electronic and thermal Free Energies -2048.271378 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6787 0.7511 -0.4610 2.8200

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.5841 -187.7176 -178.2245 6.4423 -8.0210 13.8184

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