GENERAL INFO

Title: 000198976
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119091
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 Cl 9 N 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: -4498.84459596 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0602 0.0043 0.0534 0.0806

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.1357 -163.0816 -164.3161 -0.0296 -0.1175 -0.3289

JOB |

Energies

Energy Value Units
SCF Done: -4498.84459856 Eh
Zero-point correction 0.060380 Eh
Thermal correction to Energy 0.079896 Eh
Thermal correction to Enthalpy 0.080840 Eh
Thermal correction to Gibbs Free Energy 0.007340 Eh
Sum of electronic and zero-point Energies -4498.784218 Eh
Sum of electronic and thermal Energies -4498.764702 Eh
Sum of electronic and thermal Enthalpies -4498.763758 Eh
Sum of electronic and thermal Free Energies -4498.837259 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0582 -0.0105 0.0545 0.0804

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.1047 -163.1572 -164.2550 -0.0731 0.1552 0.4440

Report data Creative Commons License
This HTML file Creative Commons License