GENERAL INFO

Title: 000218270
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129598
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H23Cl2NO
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: -1596.22176007 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3386 0.6963 -2.8307 3.2077

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.6707 -134.2150 -121.6851 1.0886 0.5058 -2.5700

JOB |

Energies

Energy Value Units
SCF Done: -1596.22171406 Eh
Zero-point correction 0.344644 Eh
Thermal correction to Energy 0.365138 Eh
Thermal correction to Enthalpy 0.366082 Eh
Thermal correction to Gibbs Free Energy 0.292728 Eh
Sum of electronic and zero-point Energies -1595.877070 Eh
Sum of electronic and thermal Energies -1595.856576 Eh
Sum of electronic and thermal Enthalpies -1595.855632 Eh
Sum of electronic and thermal Free Energies -1595.928986 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3619 -1.4188 -2.5341 3.2077

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.7734 -131.9204 -122.7844 1.4381 0.9354 5.3986

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