GENERAL INFO

Title: 000026724
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18954
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 6 Cl 1 N 1 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: -1086.20974964 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7974 6.5275 -0.0018 7.1017

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.7100 -85.3261 -86.7714 -5.8804 0.0034 0.0035

JOB |

Energies

Energy Value Units
SCF Done: -1086.20972794 Eh
Zero-point correction 0.134966 Eh
Thermal correction to Energy 0.146633 Eh
Thermal correction to Enthalpy 0.147578 Eh
Thermal correction to Gibbs Free Energy 0.096712 Eh
Sum of electronic and zero-point Energies -1086.074762 Eh
Sum of electronic and thermal Energies -1086.063095 Eh
Sum of electronic and thermal Enthalpies -1086.062150 Eh
Sum of electronic and thermal Free Energies -1086.113016 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4676 -6.6595 0.0018 7.1020

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.7006 -86.3400 -86.7707 9.0811 -0.0038 0.0037

Report data Creative Commons License
This HTML file Creative Commons License