GENERAL INFO

Title: 000239395
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153996
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H19Cl2NO3
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: -1744.18671956 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9521 -0.8757 -0.3898 3.1039

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.1550 -143.7234 -124.5032 0.4535 -10.1565 -0.3041

JOB |

Energies

Energy Value Units
SCF Done: -1744.18669680 Eh
Zero-point correction 0.309817 Eh
Thermal correction to Energy 0.330573 Eh
Thermal correction to Enthalpy 0.331517 Eh
Thermal correction to Gibbs Free Energy 0.256615 Eh
Sum of electronic and zero-point Energies -1743.876879 Eh
Sum of electronic and thermal Energies -1743.856124 Eh
Sum of electronic and thermal Enthalpies -1743.855180 Eh
Sum of electronic and thermal Free Energies -1743.930082 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8656 -0.4530 1.1013 3.1032

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.1098 -135.4897 -131.8647 -6.2496 -9.3652 10.1592

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