GENERAL INFO

Title: 000076849
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48469
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 6 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: -670.443757282 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0318 -2.6031 -0.0035 3.9960

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.7840 -43.4101 -40.3210 1.8311 -0.0107 -0.0004

JOB |

Energies

Energy Value Units
SCF Done: -670.443720880 Eh
Zero-point correction 0.090704 Eh
Thermal correction to Energy 0.097900 Eh
Thermal correction to Enthalpy 0.098844 Eh
Thermal correction to Gibbs Free Energy 0.059660 Eh
Sum of electronic and zero-point Energies -670.353017 Eh
Sum of electronic and thermal Energies -670.345821 Eh
Sum of electronic and thermal Enthalpies -670.344876 Eh
Sum of electronic and thermal Free Energies -670.384061 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5657 3.6768 0.0038 3.9963

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.9388 -42.8528 -40.3210 -3.0426 -0.0076 -0.0028

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