GENERAL INFO

Title: 000126280
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65528
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 15 Cl 2 N 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: -1592.47650300 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6439 0.7458 3.2990 4.2930

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.5759 -118.9396 -122.1131 0.3562 -7.3485 2.5257

JOB |

Energies

Energy Value Units
SCF Done: -1592.47650094 Eh
Zero-point correction 0.265675 Eh
Thermal correction to Energy 0.282905 Eh
Thermal correction to Enthalpy 0.283849 Eh
Thermal correction to Gibbs Free Energy 0.218304 Eh
Sum of electronic and zero-point Energies -1592.210826 Eh
Sum of electronic and thermal Energies -1592.193596 Eh
Sum of electronic and thermal Enthalpies -1592.192652 Eh
Sum of electronic and thermal Free Energies -1592.258197 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9288 -1.7698 -2.5933 4.2936

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.8209 -117.3666 -121.6650 0.5139 4.3877 1.5453

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