GENERAL INFO

Title: 000123517
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91265
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 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: -789.398666253 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1792 -1.1826 -0.2520 2.4922

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.3194 -60.6099 -64.2208 -3.1392 1.9367 0.7563

JOB |

Energies

Energy Value Units
SCF Done: -789.398548124 Eh
Zero-point correction 0.201624 Eh
Thermal correction to Energy 0.211348 Eh
Thermal correction to Enthalpy 0.212292 Eh
Thermal correction to Gibbs Free Energy 0.166295 Eh
Sum of electronic and zero-point Energies -789.196924 Eh
Sum of electronic and thermal Energies -789.187200 Eh
Sum of electronic and thermal Enthalpies -789.186256 Eh
Sum of electronic and thermal Free Energies -789.232253 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2751 0.9821 -0.2670 2.4923

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.1378 -60.0776 -64.2044 -1.7849 -1.9834 -0.4945

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