GENERAL INFO

Title: 000094114
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61976
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 9 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -671.999734345 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0091 1.2533 -0.0294 2.3681

Quadrupole moment

XX YY ZZ XY XZ YZ
-29.7710 -30.7003 -41.0862 2.1192 0.4016 0.3822

JOB |

Energies

Energy Value Units
SCF Done: -671.999727783 Eh
Zero-point correction 0.126384 Eh
Thermal correction to Energy 0.134541 Eh
Thermal correction to Enthalpy 0.135485 Eh
Thermal correction to Gibbs Free Energy 0.093096 Eh
Sum of electronic and zero-point Energies -671.873344 Eh
Sum of electronic and thermal Energies -671.865187 Eh
Sum of electronic and thermal Enthalpies -671.864243 Eh
Sum of electronic and thermal Free Energies -671.906632 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5124 0.9361 0.0256 3.6351

Quadrupole moment

XX YY ZZ XY XZ YZ
-29.6682 -29.1969 -41.1092 -1.5636 0.0401 0.0563

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