GENERAL INFO

Title: 000100204
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81699
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: -670.439457420 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6535 -0.7120 -1.0141 3.8579

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.2968 -49.3626 -41.3028 2.8279 0.9056 -0.3110

JOB |

Energies

Energy Value Units
SCF Done: -670.439460372 Eh
Zero-point correction 0.091652 Eh
Thermal correction to Energy 0.098716 Eh
Thermal correction to Enthalpy 0.099660 Eh
Thermal correction to Gibbs Free Energy 0.060061 Eh
Sum of electronic and zero-point Energies -670.347809 Eh
Sum of electronic and thermal Energies -670.340744 Eh
Sum of electronic and thermal Enthalpies -670.339800 Eh
Sum of electronic and thermal Free Energies -670.379399 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9474 -3.1826 0.9819 3.8582

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.5157 -51.5391 -41.2690 2.7574 0.0575 1.0506

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