GENERAL INFO

Title: 000093174
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/59463
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 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: -632.372342997 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4772 -2.1183 -0.0002 4.0716

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.9997 -37.7160 -37.4902 -1.9682 -0.0001 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -632.372345202 Eh
Zero-point correction 0.084816 Eh
Thermal correction to Energy 0.091361 Eh
Thermal correction to Enthalpy 0.092305 Eh
Thermal correction to Gibbs Free Energy 0.054274 Eh
Sum of electronic and zero-point Energies -632.287529 Eh
Sum of electronic and thermal Energies -632.280985 Eh
Sum of electronic and thermal Enthalpies -632.280040 Eh
Sum of electronic and thermal Free Energies -632.318071 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4685 2.1325 0.0002 4.0716

Quadrupole moment

XX YY ZZ XY XZ YZ
-35.4299 -37.9023 -37.4902 1.3226 0.0000 0.0000

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