GENERAL INFO

Title: 000016605
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12308
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 20 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: -1724.33407163 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6977 1.2976 1.6261 2.1942

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.7270 -142.0944 -135.0539 -7.1583 3.1075 10.5530

JOB |

Energies

Energy Value Units
SCF Done: -1724.33399355 Eh
Zero-point correction 0.322039 Eh
Thermal correction to Energy 0.343399 Eh
Thermal correction to Enthalpy 0.344343 Eh
Thermal correction to Gibbs Free Energy 0.267559 Eh
Sum of electronic and zero-point Energies -1724.011955 Eh
Sum of electronic and thermal Energies -1723.990594 Eh
Sum of electronic and thermal Enthalpies -1723.989650 Eh
Sum of electronic and thermal Free Energies -1724.066435 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0484 -0.8768 1.7164 2.1940

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.4864 -147.9992 -131.8760 -8.9787 1.9735 -8.8283

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