GENERAL INFO

Title: 000203221
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120865
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 17 Cl 1 N 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: -960.045752134 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8208 3.5326 -1.3006 3.8528

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.5761 -86.8885 -87.5431 0.9700 -1.5303 -0.8924

JOB |

Energies

Energy Value Units
SCF Done: -960.045732982 Eh
Zero-point correction 0.254233 Eh
Thermal correction to Energy 0.269167 Eh
Thermal correction to Enthalpy 0.270112 Eh
Thermal correction to Gibbs Free Energy 0.210738 Eh
Sum of electronic and zero-point Energies -959.791500 Eh
Sum of electronic and thermal Energies -959.776566 Eh
Sum of electronic and thermal Enthalpies -959.775621 Eh
Sum of electronic and thermal Free Energies -959.834995 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2012 3.3730 1.8512 3.8529

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.3785 -87.3663 -87.5028 -1.6084 -2.2069 0.3961

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