GENERAL INFO

Title: 000123255
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91460
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 1 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: -1014.40662411 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0007 -2.6487 -0.9897 2.8276

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.1243 -34.6605 -38.9496 0.0007 0.0000 -0.2274

JOB |

Energies

Energy Value Units
SCF Done: -1014.40661855 Eh
Zero-point correction 0.042760 Eh
Thermal correction to Energy 0.047863 Eh
Thermal correction to Enthalpy 0.048807 Eh
Thermal correction to Gibbs Free Energy 0.013795 Eh
Sum of electronic and zero-point Energies -1014.363858 Eh
Sum of electronic and thermal Energies -1014.358755 Eh
Sum of electronic and thermal Enthalpies -1014.357811 Eh
Sum of electronic and thermal Free Energies -1014.392824 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 2.5981 1.1157 2.8275

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.1243 -33.4480 -39.1135 0.0000 0.0000 0.0602

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