GENERAL INFO

Title: 000203448
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120760
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 17 Cl 2 N 1 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: -1516.56107737 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0000 -0.6112 1.9633 2.2865

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.6234 -112.9625 -110.4592 1.2049 1.4178 1.6953

JOB |

Energies

Energy Value Units
SCF Done: -1516.56111811 Eh
Zero-point correction 0.263976 Eh
Thermal correction to Energy 0.282046 Eh
Thermal correction to Enthalpy 0.282990 Eh
Thermal correction to Gibbs Free Energy 0.217266 Eh
Sum of electronic and zero-point Energies -1516.297142 Eh
Sum of electronic and thermal Energies -1516.279072 Eh
Sum of electronic and thermal Enthalpies -1516.278128 Eh
Sum of electronic and thermal Free Energies -1516.343852 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9330 1.0565 1.8007 2.2867

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.8968 -113.4142 -109.9073 1.8131 -1.6079 -1.1195

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