GENERAL INFO

Title: 000011900
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6836
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 4 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: -970.722490634 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8045 -1.6277 -0.0012 5.0728

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.0395 -58.0683 -70.2887 -1.0837 0.0041 -0.0033

JOB |

Energies

Energy Value Units
SCF Done: -970.722490647 Eh
Zero-point correction 0.093469 Eh
Thermal correction to Energy 0.102997 Eh
Thermal correction to Enthalpy 0.103941 Eh
Thermal correction to Gibbs Free Energy 0.057248 Eh
Sum of electronic and zero-point Energies -970.629022 Eh
Sum of electronic and thermal Energies -970.619494 Eh
Sum of electronic and thermal Enthalpies -970.618549 Eh
Sum of electronic and thermal Free Energies -970.665242 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8059 1.6238 0.0012 5.0728

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.5490 -58.1216 -70.2887 0.4380 -0.0043 -0.0032

Report data Creative Commons License
This HTML file Creative Commons License