GENERAL INFO

Title: 000151813
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99188
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 Cl 5 N 1 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: -2657.91162948 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0967 -0.0037 -0.0525 1.0979

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.7512 -106.1817 -108.5239 0.0029 0.2547 -0.0184

JOB |

Energies

Energy Value Units
SCF Done: -2657.91162227 Eh
Zero-point correction 0.045342 Eh
Thermal correction to Energy 0.057766 Eh
Thermal correction to Enthalpy 0.058710 Eh
Thermal correction to Gibbs Free Energy 0.004591 Eh
Sum of electronic and zero-point Energies -2657.866280 Eh
Sum of electronic and thermal Energies -2657.853857 Eh
Sum of electronic and thermal Enthalpies -2657.852912 Eh
Sum of electronic and thermal Free Energies -2657.907031 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0342 -1.0955 -0.0635 1.0979

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.1874 -113.3698 -108.5298 -0.2048 -0.0279 -0.3182

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