GENERAL INFO

Title: 000144593
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77088
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 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: -827.434854335 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6383 2.0064 -0.0045 3.3146

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.4328 -71.3493 -64.7112 3.9276 -0.0086 0.0152

JOB |

Energies

Energy Value Units
SCF Done: -827.434655170 Eh
Zero-point correction 0.209753 Eh
Thermal correction to Energy 0.218796 Eh
Thermal correction to Enthalpy 0.219740 Eh
Thermal correction to Gibbs Free Energy 0.176022 Eh
Sum of electronic and zero-point Energies -827.224902 Eh
Sum of electronic and thermal Energies -827.215859 Eh
Sum of electronic and thermal Enthalpies -827.214915 Eh
Sum of electronic and thermal Free Energies -827.258633 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9589 1.4950 0.0009 3.3152

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.3354 -69.8682 -64.7123 3.1939 0.0021 -0.0034

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