GENERAL INFO

Title: 000041689
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27245
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 9 Cl 1 N 2 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: -1105.61461282 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1202 -0.0071 -0.0278 5.1203

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.1150 -103.0311 -93.1288 1.8961 0.3775 -4.6516

JOB |

Energies

Energy Value Units
SCF Done: -1105.61461479 Eh
Zero-point correction 0.175523 Eh
Thermal correction to Energy 0.188821 Eh
Thermal correction to Enthalpy 0.189765 Eh
Thermal correction to Gibbs Free Energy 0.134378 Eh
Sum of electronic and zero-point Energies -1105.439092 Eh
Sum of electronic and thermal Energies -1105.425794 Eh
Sum of electronic and thermal Enthalpies -1105.424849 Eh
Sum of electronic and thermal Free Energies -1105.480237 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1199 -0.0464 0.0216 5.1202

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.8205 -102.7976 -93.3924 -1.7914 0.5590 4.9196

Report data Creative Commons License
This HTML file Creative Commons License