GENERAL INFO

Title: 000186138
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110657
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 15 Cl 2 N 1 O 3
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: -1665.70903665 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2384 -3.0428 2.8818 4.3700

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.8443 -128.0004 -119.4426 -4.6430 12.0284 1.8882

JOB |

Energies

Energy Value Units
SCF Done: -1665.70902671 Eh
Zero-point correction 0.251964 Eh
Thermal correction to Energy 0.271446 Eh
Thermal correction to Enthalpy 0.272391 Eh
Thermal correction to Gibbs Free Energy 0.202415 Eh
Sum of electronic and zero-point Energies -1665.457062 Eh
Sum of electronic and thermal Energies -1665.437580 Eh
Sum of electronic and thermal Enthalpies -1665.436636 Eh
Sum of electronic and thermal Free Energies -1665.506611 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2229 3.1423 2.7795 4.3698

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.4532 -128.4924 -119.5226 -6.1650 -12.9807 -1.7119

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