GENERAL INFO

Title: 000013834
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9733
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 18 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: -829.817275623 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0002 -2.5443 -0.5726 2.6079

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.2744 -73.2275 -72.0587 0.0014 -0.0029 -0.2512

JOB |

Energies

Energy Value Units
SCF Done: -829.817246690 Eh
Zero-point correction 0.247576 Eh
Thermal correction to Energy 0.261372 Eh
Thermal correction to Enthalpy 0.262316 Eh
Thermal correction to Gibbs Free Energy 0.205376 Eh
Sum of electronic and zero-point Energies -829.569671 Eh
Sum of electronic and thermal Energies -829.555875 Eh
Sum of electronic and thermal Enthalpies -829.554931 Eh
Sum of electronic and thermal Free Energies -829.611871 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 -2.3380 -1.1549 2.6077

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.2748 -71.9719 -72.3588 0.0000 0.0000 -0.3471

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