GENERAL INFO

Title: 000007312
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4529
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: -829.841627808 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2773 -0.6835 0.2219 3.3552

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.6068 -69.3015 -71.8822 2.5306 -0.4667 0.3833

JOB |

Energies

Energy Value Units
SCF Done: -829.841555932 Eh
Zero-point correction 0.247536 Eh
Thermal correction to Energy 0.261281 Eh
Thermal correction to Enthalpy 0.262225 Eh
Thermal correction to Gibbs Free Energy 0.206581 Eh
Sum of electronic and zero-point Energies -829.594020 Eh
Sum of electronic and thermal Energies -829.580275 Eh
Sum of electronic and thermal Enthalpies -829.579331 Eh
Sum of electronic and thermal Free Energies -829.634974 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3452 -0.0348 0.2612 3.3556

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.4544 -68.8815 -72.0125 0.5202 1.1073 -0.0944

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