GENERAL INFO

Title: 000252876
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158813
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H25Cl2NO2
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: -1672.64134719 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9664 -0.8596 -2.1840 3.0619

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.8571 -142.0495 -134.6622 6.2393 17.0324 -2.4875

JOB |

Energies

Energy Value Units
SCF Done: -1672.64133256 Eh
Zero-point correction 0.371414 Eh
Thermal correction to Energy 0.395222 Eh
Thermal correction to Enthalpy 0.396166 Eh
Thermal correction to Gibbs Free Energy 0.309117 Eh
Sum of electronic and zero-point Energies -1672.269918 Eh
Sum of electronic and thermal Energies -1672.246111 Eh
Sum of electronic and thermal Enthalpies -1672.245166 Eh
Sum of electronic and thermal Free Energies -1672.332215 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5747 1.3085 -2.2766 3.0619

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.2461 -134.1386 -135.0784 -9.3854 17.8284 -5.4907

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