GENERAL INFO

Title: 000045205
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28321
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 8 Cl 2 N 2 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: -1261.40281111 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9553 -1.8582 -0.3899 2.1254

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.6724 -80.2027 -64.0300 -2.5820 -1.8656 0.8489

JOB |

Energies

Energy Value Units
SCF Done: -1261.40279989 Eh
Zero-point correction 0.126039 Eh
Thermal correction to Energy 0.136691 Eh
Thermal correction to Enthalpy 0.137635 Eh
Thermal correction to Gibbs Free Energy 0.087091 Eh
Sum of electronic and zero-point Energies -1261.276761 Eh
Sum of electronic and thermal Energies -1261.266109 Eh
Sum of electronic and thermal Enthalpies -1261.265165 Eh
Sum of electronic and thermal Free Energies -1261.315709 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2164 -1.6222 0.6379 2.1256

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.4651 -80.5933 -64.1113 2.6902 -0.1253 2.5562

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