GENERAL INFO

Title: 000262463
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168408
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H19ClN2O
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: -1036.44075632 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8376 4.8262 1.0845 6.2606

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.4196 -95.4520 -90.5170 9.2136 0.6694 1.4540

JOB |

Energies

Energy Value Units
SCF Done: -1036.44050437 Eh
Zero-point correction 0.284363 Eh
Thermal correction to Energy 0.299251 Eh
Thermal correction to Enthalpy 0.300196 Eh
Thermal correction to Gibbs Free Energy 0.240925 Eh
Sum of electronic and zero-point Energies -1036.156141 Eh
Sum of electronic and thermal Energies -1036.141253 Eh
Sum of electronic and thermal Enthalpies -1036.140309 Eh
Sum of electronic and thermal Free Energies -1036.199579 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1403 3.7734 -2.7956 6.2607

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.3141 -93.8854 -91.1434 -5.6751 3.6781 0.6781

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