GENERAL INFO

Title: 000019640
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15416
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 21 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1209.96642261 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.3837 -5.7268 2.9229 10.5653

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.1257 -105.1071 -102.7511 20.1188 4.3461 3.2467

JOB |

Energies

Energy Value Units
SCF Done: -1209.96643657 Eh
Zero-point correction 0.328536 Eh
Thermal correction to Energy 0.347314 Eh
Thermal correction to Enthalpy 0.348258 Eh
Thermal correction to Gibbs Free Energy 0.280610 Eh
Sum of electronic and zero-point Energies -1209.637900 Eh
Sum of electronic and thermal Energies -1209.619122 Eh
Sum of electronic and thermal Enthalpies -1209.618178 Eh
Sum of electronic and thermal Free Energies -1209.685827 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.8356 5.0757 4.8364 9.7917

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.1621 -98.8819 -104.2177 23.9785 3.7933 -2.1146

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