GENERAL INFO

Title: 000052090
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34129
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 6 Cl 5 N 1 O 2
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: -2850.93956255 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6659 -3.8383 -1.8221 4.3007

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.2678 -135.9466 -131.7836 -1.1247 -1.9653 1.9637

JOB |

Energies

Energy Value Units
SCF Done: -2850.93957826 Eh
Zero-point correction 0.136367 Eh
Thermal correction to Energy 0.153923 Eh
Thermal correction to Enthalpy 0.154867 Eh
Thermal correction to Gibbs Free Energy 0.087490 Eh
Sum of electronic and zero-point Energies -2850.803211 Eh
Sum of electronic and thermal Energies -2850.785656 Eh
Sum of electronic and thermal Enthalpies -2850.784711 Eh
Sum of electronic and thermal Free Energies -2850.852088 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7271 3.9996 -1.4042 4.3009

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.5333 -136.3305 -131.8558 -0.6256 1.5874 -2.7220

Report data Creative Commons License
This HTML file Creative Commons License