GENERAL INFO

Title: 000038000
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25189
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 9 Cl 1 N 2 O 3
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: -1142.64522620 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1796 -2.2071 1.5389 4.1652

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.4813 -90.8945 -94.2772 -1.1561 -4.3737 -5.9101

JOB |

Energies

Energy Value Units
SCF Done: -1142.64522202 Eh
Zero-point correction 0.172868 Eh
Thermal correction to Energy 0.187111 Eh
Thermal correction to Enthalpy 0.188056 Eh
Thermal correction to Gibbs Free Energy 0.129873 Eh
Sum of electronic and zero-point Energies -1142.472354 Eh
Sum of electronic and thermal Energies -1142.458111 Eh
Sum of electronic and thermal Enthalpies -1142.457167 Eh
Sum of electronic and thermal Free Energies -1142.515349 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0459 -2.7634 0.6580 4.1649

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.8455 -86.8527 -98.6924 2.2892 -5.6563 -2.3617

Report data Creative Commons License
This HTML file Creative Commons License