GENERAL INFO

Title: 000118699
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108542
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 8 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: -671.623297777 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4524 -2.3583 0.5803 4.2210

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.9166 -44.1819 -44.1494 -3.0766 1.6109 0.6570

JOB |

Energies

Energy Value Units
SCF Done: -671.623355786 Eh
Zero-point correction 0.113102 Eh
Thermal correction to Energy 0.120923 Eh
Thermal correction to Enthalpy 0.121868 Eh
Thermal correction to Gibbs Free Energy 0.080572 Eh
Sum of electronic and zero-point Energies -671.510254 Eh
Sum of electronic and thermal Energies -671.502432 Eh
Sum of electronic and thermal Enthalpies -671.501488 Eh
Sum of electronic and thermal Free Energies -671.542784 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5693 2.2388 -0.2538 4.2209

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.3927 -44.2412 -43.7640 -2.4083 -0.5385 -0.2809

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