GENERAL INFO

Title: 000140956
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73733
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 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: -1048.04799262 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5799 -4.8836 2.1686 7.0375

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.3127 -83.5691 -83.3624 2.4419 5.3508 -1.8028

JOB |

Energies

Energy Value Units
SCF Done: -1048.04799842 Eh
Zero-point correction 0.127558 Eh
Thermal correction to Energy 0.139167 Eh
Thermal correction to Enthalpy 0.140112 Eh
Thermal correction to Gibbs Free Energy 0.087031 Eh
Sum of electronic and zero-point Energies -1047.920440 Eh
Sum of electronic and thermal Energies -1047.908831 Eh
Sum of electronic and thermal Enthalpies -1047.907887 Eh
Sum of electronic and thermal Free Energies -1047.960968 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4239 -5.1281 -1.9128 7.0375

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.2421 -82.8717 -84.1833 -4.1735 4.8187 1.7520

Report data Creative Commons License
This HTML file Creative Commons License