GENERAL INFO

Title: 000297939
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188781
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H14ClNO3
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: -1090.89770344 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1493 1.0739 0.9863 1.8566

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.0758 -87.1097 -96.2796 -7.3062 -7.7136 4.3834

JOB |

Energies

Energy Value Units
SCF Done: -1090.89768698 Eh
Zero-point correction 0.219117 Eh
Thermal correction to Energy 0.235985 Eh
Thermal correction to Enthalpy 0.236929 Eh
Thermal correction to Gibbs Free Energy 0.172639 Eh
Sum of electronic and zero-point Energies -1090.678570 Eh
Sum of electronic and thermal Energies -1090.661702 Eh
Sum of electronic and thermal Enthalpies -1090.660758 Eh
Sum of electronic and thermal Free Energies -1090.725048 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5279 -0.8217 -0.6593 1.8559

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.2346 -89.2742 -86.9607 -10.2435 -5.4729 8.8865

Report data Creative Commons License
This HTML file Creative Commons License