GENERAL INFO

Title: 000035607
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24311
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 1 Cl 6 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: -3189.88176547 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0004 5.3316 -0.0016 5.3316

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.8490 -142.0906 -124.1910 -0.0016 0.0899 0.0060

JOB |

Energies

Energy Value Units
SCF Done: -3189.88174237 Eh
Zero-point correction 0.063314 Eh
Thermal correction to Energy 0.078209 Eh
Thermal correction to Enthalpy 0.079153 Eh
Thermal correction to Gibbs Free Energy 0.016906 Eh
Sum of electronic and zero-point Energies -3189.818428 Eh
Sum of electronic and thermal Energies -3189.803534 Eh
Sum of electronic and thermal Enthalpies -3189.802590 Eh
Sum of electronic and thermal Free Energies -3189.864837 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 -5.3316 0.0001 5.3316

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.8157 -146.4502 -124.2241 -0.0007 -0.4038 -0.0005

Report data Creative Commons License
This HTML file Creative Commons License