GENERAL INFO

Title: 000098099
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62143
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 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: -709.698195170 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8284 0.1705 1.9598 3.4453

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.3307 -47.6568 -47.3536 2.8826 3.8099 -0.5708

JOB |

Energies

Energy Value Units
SCF Done: -709.698201844 Eh
Zero-point correction 0.119829 Eh
Thermal correction to Energy 0.128059 Eh
Thermal correction to Enthalpy 0.129003 Eh
Thermal correction to Gibbs Free Energy 0.086326 Eh
Sum of electronic and zero-point Energies -709.578373 Eh
Sum of electronic and thermal Energies -709.570143 Eh
Sum of electronic and thermal Enthalpies -709.569199 Eh
Sum of electronic and thermal Free Energies -709.611876 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6086 0.7289 2.1292 3.4453

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.8512 -47.2382 -46.6135 0.9269 0.7420 0.0987

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