GENERAL INFO

Title: 000043273
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29375
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 16 Cl 1 N 1 O 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: -978.975753042 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6143 0.6051 -2.1537 2.7588

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.2236 -82.7464 -80.1195 -10.4286 -6.5754 1.6295

JOB |

Energies

Energy Value Units
SCF Done: -978.975735311 Eh
Zero-point correction 0.235594 Eh
Thermal correction to Energy 0.249719 Eh
Thermal correction to Enthalpy 0.250663 Eh
Thermal correction to Gibbs Free Energy 0.191994 Eh
Sum of electronic and zero-point Energies -978.740141 Eh
Sum of electronic and thermal Energies -978.726017 Eh
Sum of electronic and thermal Enthalpies -978.725073 Eh
Sum of electronic and thermal Free Energies -978.783742 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6225 -0.5907 2.1515 2.7587

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.7391 -82.0879 -79.8922 10.7700 5.2755 2.2041

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