GENERAL INFO

Title: 000010963
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6243
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 4 Cl 1 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: -631.189082019 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2265 4.0671 -0.0243 4.6367

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.0404 -35.0561 -34.8705 -0.2298 1.8498 -0.1663

JOB |

Energies

Energy Value Units
SCF Done: -631.189086736 Eh
Zero-point correction 0.064320 Eh
Thermal correction to Energy 0.069846 Eh
Thermal correction to Enthalpy 0.070791 Eh
Thermal correction to Gibbs Free Energy 0.034619 Eh
Sum of electronic and zero-point Energies -631.124766 Eh
Sum of electronic and thermal Energies -631.119240 Eh
Sum of electronic and thermal Enthalpies -631.118296 Eh
Sum of electronic and thermal Free Energies -631.154468 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3185 4.4418 -0.1803 4.6369

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.1780 -34.9475 -34.8049 -4.0038 1.5846 0.6007

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