GENERAL INFO

Title: 000092935
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/59636
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 3 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: -1090.56241889 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5083 -2.7568 0.4897 3.1803

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.4324 -53.7471 -46.1130 0.0248 -1.2971 0.8391

JOB |

Energies

Energy Value Units
SCF Done: -1090.56240798 Eh
Zero-point correction 0.054922 Eh
Thermal correction to Energy 0.061607 Eh
Thermal correction to Enthalpy 0.062551 Eh
Thermal correction to Gibbs Free Energy 0.022807 Eh
Sum of electronic and zero-point Energies -1090.507486 Eh
Sum of electronic and thermal Energies -1090.500801 Eh
Sum of electronic and thermal Enthalpies -1090.499857 Eh
Sum of electronic and thermal Free Energies -1090.539601 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0596 -3.1426 -0.4840 3.1802

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.3057 -56.0800 -46.0916 -0.5986 -0.5607 -1.5545

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