GENERAL INFO

Title: 000095295
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61083
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 7 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: -1206.17760313 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1118 -3.3034 2.1490 5.6954

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.3068 -65.1850 -61.3442 0.4507 0.8801 -0.5851

JOB |

Energies

Energy Value Units
SCF Done: -1206.17757941 Eh
Zero-point correction 0.109452 Eh
Thermal correction to Energy 0.119258 Eh
Thermal correction to Enthalpy 0.120202 Eh
Thermal correction to Gibbs Free Energy 0.073191 Eh
Sum of electronic and zero-point Energies -1206.068127 Eh
Sum of electronic and thermal Energies -1206.058321 Eh
Sum of electronic and thermal Enthalpies -1206.057377 Eh
Sum of electronic and thermal Free Energies -1206.104388 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0084 2.6558 3.0526 5.6955

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.0551 -65.8477 -61.4031 1.3238 0.5496 -0.8537

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