GENERAL INFO

Title: 000019947
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15246
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: -1209.96362975 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.7905 -6.7337 0.3343 14.4586

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.1774 -106.7107 -97.8616 24.0097 -1.0912 4.2539

JOB |

Energies

Energy Value Units
SCF Done: -1209.96368690 Eh
Zero-point correction 0.328194 Eh
Thermal correction to Energy 0.347085 Eh
Thermal correction to Enthalpy 0.348029 Eh
Thermal correction to Gibbs Free Energy 0.279813 Eh
Sum of electronic and zero-point Energies -1209.635492 Eh
Sum of electronic and thermal Energies -1209.616602 Eh
Sum of electronic and thermal Enthalpies -1209.615658 Eh
Sum of electronic and thermal Free Energies -1209.683874 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-13.1756 -7.2671 1.1648 15.0918

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.9917 -103.7689 -98.0857 27.0157 -3.5045 3.3674

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