GENERAL INFO

Title: 000013364
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10083
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 14 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: -751.337814956 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0969 0.1968 -0.5180 3.1461

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.4540 -55.8828 -58.2708 -0.5772 -0.5365 -0.0538

JOB |

Energies

Energy Value Units
SCF Done: -751.337843402 Eh
Zero-point correction 0.192982 Eh
Thermal correction to Energy 0.203804 Eh
Thermal correction to Enthalpy 0.204749 Eh
Thermal correction to Gibbs Free Energy 0.155246 Eh
Sum of electronic and zero-point Energies -751.144861 Eh
Sum of electronic and thermal Energies -751.134039 Eh
Sum of electronic and thermal Enthalpies -751.133095 Eh
Sum of electronic and thermal Free Energies -751.182598 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1247 -0.0180 -0.3645 3.1459

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.9159 -55.8734 -58.3584 0.3115 1.1436 -0.1524

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