GENERAL INFO

Title: 000159672
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96419
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 17 Cl 1 N 2
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: -845.862390391 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0163 2.1663 1.6416 2.9017

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.7262 -73.8432 -73.4775 9.5021 -6.9862 0.3309

JOB |

Energies

Energy Value Units
SCF Done: -845.862380131 Eh
Zero-point correction 0.237820 Eh
Thermal correction to Energy 0.251329 Eh
Thermal correction to Enthalpy 0.252274 Eh
Thermal correction to Gibbs Free Energy 0.195916 Eh
Sum of electronic and zero-point Energies -845.624560 Eh
Sum of electronic and thermal Energies -845.611051 Eh
Sum of electronic and thermal Enthalpies -845.610107 Eh
Sum of electronic and thermal Free Energies -845.666464 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8560 1.4760 1.6724 2.9017

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.1458 -66.5022 -72.8553 3.0064 -6.5572 -3.2646

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