GENERAL INFO

Title: 000167934
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103214
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 15 Cl 2 N 1 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: -1515.41516282 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4911 2.4270 0.8539 3.5812

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.9742 -123.2339 -108.3438 -12.5552 -4.4608 0.3581

JOB |

Energies

Energy Value Units
SCF Done: -1515.41516584 Eh
Zero-point correction 0.246299 Eh
Thermal correction to Energy 0.263252 Eh
Thermal correction to Enthalpy 0.264196 Eh
Thermal correction to Gibbs Free Energy 0.198629 Eh
Sum of electronic and zero-point Energies -1515.168867 Eh
Sum of electronic and thermal Energies -1515.151914 Eh
Sum of electronic and thermal Enthalpies -1515.150970 Eh
Sum of electronic and thermal Free Energies -1515.216537 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4440 2.4789 0.8413 3.5813

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.2292 -123.8144 -108.4183 -14.1597 -4.9426 0.3193

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