GENERAL INFO

Title: 000134285
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74530
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 20 Cl 1 N 3 O 1
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: -1358.05887771 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7331 -6.3231 1.6835 7.0913

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.8745 -108.0853 -147.7098 -0.9162 13.9868 15.4852

JOB |

Energies

Energy Value Units
SCF Done: -1358.05893086 Eh
Zero-point correction 0.337594 Eh
Thermal correction to Energy 0.359390 Eh
Thermal correction to Enthalpy 0.360334 Eh
Thermal correction to Gibbs Free Energy 0.282789 Eh
Sum of electronic and zero-point Energies -1357.721337 Eh
Sum of electronic and thermal Energies -1357.699541 Eh
Sum of electronic and thermal Enthalpies -1357.698597 Eh
Sum of electronic and thermal Free Energies -1357.776142 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5978 7.0463 0.5361 7.0919

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.3186 -116.6311 -131.0299 8.1185 -19.6330 -12.5901

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