GENERAL INFO

Title: 000096928
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63881
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 6 Cl 1 N 3 O 1
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: -1121.35308321 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1443 4.3815 0.0000 4.5284

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.4477 -103.3451 -100.0513 -11.3202 0.0004 -0.0009

JOB |

Energies

Energy Value Units
SCF Done: -1121.35304984 Eh
Zero-point correction 0.148571 Eh
Thermal correction to Energy 0.160302 Eh
Thermal correction to Enthalpy 0.161246 Eh
Thermal correction to Gibbs Free Energy 0.110058 Eh
Sum of electronic and zero-point Energies -1121.204479 Eh
Sum of electronic and thermal Energies -1121.192748 Eh
Sum of electronic and thermal Enthalpies -1121.191803 Eh
Sum of electronic and thermal Free Energies -1121.242992 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3840 4.3117 0.0000 4.5284

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.6416 -101.4214 -100.0514 10.7164 0.0004 0.0008

Report data Creative Commons License
This HTML file Creative Commons License