GENERAL INFO

Title: 000009533
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5993
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 9 Cl 2 N 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: -1132.22527423 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0199 -1.0288 -1.6224 1.9212

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.5321 -55.8617 -54.7729 -0.0115 -0.0676 1.0309

JOB |

Energies

Energy Value Units
SCF Done: -1132.22525273 Eh
Zero-point correction 0.129509 Eh
Thermal correction to Energy 0.138712 Eh
Thermal correction to Enthalpy 0.139656 Eh
Thermal correction to Gibbs Free Energy 0.091858 Eh
Sum of electronic and zero-point Energies -1132.095744 Eh
Sum of electronic and thermal Energies -1132.086541 Eh
Sum of electronic and thermal Enthalpies -1132.085597 Eh
Sum of electronic and thermal Free Energies -1132.133395 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0168 1.5158 1.1799 1.9210

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.5319 -54.8995 -55.2345 0.0190 0.0115 1.4172

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