GENERAL INFO

Title: 000079496
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/51304
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 3 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: -1241.84789421 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7677 -1.6851 0.0001 4.1274

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.6264 -55.4012 -66.4809 4.9303 -0.0001 -0.0004

JOB |

Energies

Energy Value Units
SCF Done: -1241.84785298 Eh
Zero-point correction 0.072276 Eh
Thermal correction to Energy 0.080151 Eh
Thermal correction to Enthalpy 0.081095 Eh
Thermal correction to Gibbs Free Energy 0.038604 Eh
Sum of electronic and zero-point Energies -1241.775577 Eh
Sum of electronic and thermal Energies -1241.767702 Eh
Sum of electronic and thermal Enthalpies -1241.766758 Eh
Sum of electronic and thermal Free Energies -1241.809249 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9088 1.3261 0.0001 4.1276

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.3554 -55.7754 -66.4805 7.9574 0.0000 0.0003

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