GENERAL INFO

Title: 000025358
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17582
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 19 Cl 2 N 1 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: -1669.03415327 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9647 -0.9737 -0.1076 3.1224

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.6193 -138.3953 -131.7557 3.4606 -4.9319 0.7572

JOB |

Energies

Energy Value Units
SCF Done: -1669.03408472 Eh
Zero-point correction 0.308690 Eh
Thermal correction to Energy 0.326952 Eh
Thermal correction to Enthalpy 0.327896 Eh
Thermal correction to Gibbs Free Energy 0.259479 Eh
Sum of electronic and zero-point Energies -1668.725394 Eh
Sum of electronic and thermal Energies -1668.707133 Eh
Sum of electronic and thermal Enthalpies -1668.706189 Eh
Sum of electronic and thermal Free Energies -1668.774606 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9567 -0.9953 -0.1168 3.1219

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.7988 -138.3023 -131.5477 4.6121 -4.7792 0.3841

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