GENERAL INFO

Title: 000185050
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111660
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 18 Cl 2 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: -1912.51383619 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0116 -0.9315 -0.0384 2.2171

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.4277 -166.9140 -154.1474 -2.3105 -3.6312 0.6622

JOB |

Energies

Energy Value Units
SCF Done: -1912.51383046 Eh
Zero-point correction 0.322810 Eh
Thermal correction to Energy 0.345182 Eh
Thermal correction to Enthalpy 0.346126 Eh
Thermal correction to Gibbs Free Energy 0.267388 Eh
Sum of electronic and zero-point Energies -1912.191020 Eh
Sum of electronic and thermal Energies -1912.168649 Eh
Sum of electronic and thermal Enthalpies -1912.167704 Eh
Sum of electronic and thermal Free Energies -1912.246442 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9666 0.9992 0.2245 2.2173

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.6422 -167.0357 -153.8863 2.1008 3.5105 -0.6568

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