GENERAL INFO

Title: 000143821
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77657
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: -978.926777013 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8970 -2.6699 -0.5612 3.3229

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.4403 -84.8170 -77.6633 -1.0549 6.2366 1.7652

JOB |

Energies

Energy Value Units
SCF Done: -978.926712703 Eh
Zero-point correction 0.232295 Eh
Thermal correction to Energy 0.246914 Eh
Thermal correction to Enthalpy 0.247859 Eh
Thermal correction to Gibbs Free Energy 0.188954 Eh
Sum of electronic and zero-point Energies -978.694417 Eh
Sum of electronic and thermal Energies -978.679798 Eh
Sum of electronic and thermal Enthalpies -978.678854 Eh
Sum of electronic and thermal Free Energies -978.737758 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1230 2.5178 -0.4412 3.3228

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.0226 -84.4186 -77.5854 -2.2168 -5.7069 -2.6205

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