GENERAL INFO

Title: 000009335
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6128
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 11 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: -1246.54951296 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3140 1.9302 -3.3155 3.8493

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.7943 -69.2513 -70.8726 1.7292 0.0680 -5.6419

JOB |

Energies

Energy Value Units
SCF Done: -1246.54947577 Eh
Zero-point correction 0.160719 Eh
Thermal correction to Energy 0.171882 Eh
Thermal correction to Enthalpy 0.172826 Eh
Thermal correction to Gibbs Free Energy 0.122071 Eh
Sum of electronic and zero-point Energies -1246.388757 Eh
Sum of electronic and thermal Energies -1246.377594 Eh
Sum of electronic and thermal Enthalpies -1246.376650 Eh
Sum of electronic and thermal Free Energies -1246.427405 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3355 2.1049 -3.2053 3.8493

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.9114 -67.4744 -71.8718 1.3987 0.0413 -6.1912

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