GENERAL INFO

Title: 000041647
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27264
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 10 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1013.43685293 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4699 2.9039 0.7978 3.8948

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.8893 -80.1716 -85.0722 -3.8479 -2.4477 1.2855

JOB |

Energies

Energy Value Units
SCF Done: -1013.43684607 Eh
Zero-point correction 0.175453 Eh
Thermal correction to Energy 0.188143 Eh
Thermal correction to Enthalpy 0.189087 Eh
Thermal correction to Gibbs Free Energy 0.134855 Eh
Sum of electronic and zero-point Energies -1013.261393 Eh
Sum of electronic and thermal Energies -1013.248703 Eh
Sum of electronic and thermal Enthalpies -1013.247759 Eh
Sum of electronic and thermal Free Energies -1013.301991 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1740 3.2311 0.0157 3.8944

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.4764 -80.3021 -85.6676 5.6981 -0.0473 0.0052

Report data Creative Commons License
This HTML file Creative Commons License