GENERAL INFO

Title: 000139013
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71611
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 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: -903.812213349 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0493 3.5181 0.0044 6.1540

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.6888 -73.9057 -74.6290 -4.1618 -0.0211 -0.0215

JOB |

Energies

Energy Value Units
SCF Done: -903.812112251 Eh
Zero-point correction 0.229820 Eh
Thermal correction to Energy 0.243861 Eh
Thermal correction to Enthalpy 0.244805 Eh
Thermal correction to Gibbs Free Energy 0.188990 Eh
Sum of electronic and zero-point Energies -903.582292 Eh
Sum of electronic and thermal Energies -903.568251 Eh
Sum of electronic and thermal Enthalpies -903.567307 Eh
Sum of electronic and thermal Free Energies -903.623122 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6381 4.0443 -0.0006 6.1537

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.9557 -75.1772 -74.6291 4.2903 -0.0002 0.0072

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