GENERAL INFO

Title: 000066960
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38994
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 12 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: -712.083473853 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6313 1.0050 1.3682 3.1314

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.0119 -49.2736 -53.2623 -2.4290 -0.5306 -0.2908

JOB |

Energies

Energy Value Units
SCF Done: -712.083478290 Eh
Zero-point correction 0.165080 Eh
Thermal correction to Energy 0.174484 Eh
Thermal correction to Enthalpy 0.175429 Eh
Thermal correction to Gibbs Free Energy 0.129756 Eh
Sum of electronic and zero-point Energies -711.918399 Eh
Sum of electronic and thermal Energies -711.908994 Eh
Sum of electronic and thermal Enthalpies -711.908050 Eh
Sum of electronic and thermal Free Energies -711.953722 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6841 -1.0208 1.2485 3.1314

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.5494 -49.2131 -53.2543 -1.8695 -0.3611 0.2335

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