GENERAL INFO

Title: 000126970
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67813
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 16 Cl 1 N 1 O 1
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: -1132.16790683 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6400 -1.4120 0.2035 2.1737

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.7291 -94.0788 -108.1759 6.6686 -2.8601 -0.9759

JOB |

Energies

Energy Value Units
SCF Done: -1132.16790409 Eh
Zero-point correction 0.270094 Eh
Thermal correction to Energy 0.285004 Eh
Thermal correction to Enthalpy 0.285948 Eh
Thermal correction to Gibbs Free Energy 0.227685 Eh
Sum of electronic and zero-point Energies -1131.897810 Eh
Sum of electronic and thermal Energies -1131.882900 Eh
Sum of electronic and thermal Enthalpies -1131.881956 Eh
Sum of electronic and thermal Free Energies -1131.940219 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6345 1.4248 -0.1530 2.1737

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.6991 -94.2605 -108.0769 -7.5171 1.8734 -1.0137

Report data Creative Commons License
This HTML file Creative Commons License