GENERAL INFO

Title: 000013837
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9730
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 13 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -712.450870533 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4074 0.8535 0.0363 5.4744

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.4338 -43.1703 -43.3333 1.7152 0.0560 -0.0105

JOB |

Energies

Energy Value Units
SCF Done: -712.450824715 Eh
Zero-point correction 0.179721 Eh
Thermal correction to Energy 0.189038 Eh
Thermal correction to Enthalpy 0.189982 Eh
Thermal correction to Gibbs Free Energy 0.145293 Eh
Sum of electronic and zero-point Energies -712.271103 Eh
Sum of electronic and thermal Energies -712.261787 Eh
Sum of electronic and thermal Enthalpies -712.260842 Eh
Sum of electronic and thermal Free Energies -712.305532 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.2617 -0.5335 -0.0012 7.2813

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.9990 -42.8073 -43.3324 1.3349 0.0004 0.0026

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