GENERAL INFO

Title: 000142333
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76471
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 16 Cl 1 N 1 O 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: -941.824859224 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8198 -0.0016 0.5720 0.9996

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.1332 -73.5239 -79.7941 0.0393 -5.5022 0.0095

JOB |

Energies

Energy Value Units
SCF Done: -941.824859109 Eh
Zero-point correction 0.235089 Eh
Thermal correction to Energy 0.248629 Eh
Thermal correction to Enthalpy 0.249573 Eh
Thermal correction to Gibbs Free Energy 0.196641 Eh
Sum of electronic and zero-point Energies -941.589770 Eh
Sum of electronic and thermal Energies -941.576230 Eh
Sum of electronic and thermal Enthalpies -941.575286 Eh
Sum of electronic and thermal Free Energies -941.628218 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8285 0.0002 -0.5593 0.9996

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.7416 -73.5238 -79.6150 0.0003 5.3744 -0.0002

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