GENERAL INFO

Title: 000068914
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43002
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 17 Cl 2 N 3 O 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: -1702.05272577 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2824 1.5289 -0.4006 2.7762

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.2460 -122.4034 -133.1701 2.2097 2.5116 0.8176

JOB |

Energies

Energy Value Units
SCF Done: -1702.05269041 Eh
Zero-point correction 0.291269 Eh
Thermal correction to Energy 0.309790 Eh
Thermal correction to Enthalpy 0.310734 Eh
Thermal correction to Gibbs Free Energy 0.242249 Eh
Sum of electronic and zero-point Energies -1701.761421 Eh
Sum of electronic and thermal Energies -1701.742900 Eh
Sum of electronic and thermal Enthalpies -1701.741956 Eh
Sum of electronic and thermal Free Energies -1701.810442 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0282 -1.8701 0.3144 2.7766

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.7569 -123.0009 -133.2975 -0.9315 -2.0345 0.6872

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