GENERAL INFO

Title: 000133006
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68582
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 16 Cl 2 N 2 O 2
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: -1721.97606707 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4399 0.1195 1.1257 5.5565

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.1003 -159.7394 -131.0685 1.4489 -0.9988 1.0313

JOB |

Energies

Energy Value Units
SCF Done: -1721.97606310 Eh
Zero-point correction 0.278975 Eh
Thermal correction to Energy 0.299128 Eh
Thermal correction to Enthalpy 0.300072 Eh
Thermal correction to Gibbs Free Energy 0.224332 Eh
Sum of electronic and zero-point Energies -1721.697089 Eh
Sum of electronic and thermal Energies -1721.676935 Eh
Sum of electronic and thermal Enthalpies -1721.675991 Eh
Sum of electronic and thermal Free Energies -1721.751731 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4758 0.1068 0.9373 5.5564

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.1093 -159.7803 -130.8674 1.2240 -0.3194 0.3401

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