GENERAL INFO

Title: 000045460
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28199
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 1 Cl 9 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: -4672.12585685 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8516 -0.5111 -0.0070 1.9209

Quadrupole moment

XX YY ZZ XY XZ YZ
-191.1890 -189.9425 -186.1190 1.2746 0.0184 -0.0536

JOB |

Energies

Energy Value Units
SCF Done: -4672.12586150 Eh
Zero-point correction 0.094697 Eh
Thermal correction to Energy 0.116755 Eh
Thermal correction to Enthalpy 0.117699 Eh
Thermal correction to Gibbs Free Energy 0.038617 Eh
Sum of electronic and zero-point Energies -4672.031165 Eh
Sum of electronic and thermal Energies -4672.009107 Eh
Sum of electronic and thermal Enthalpies -4672.008162 Eh
Sum of electronic and thermal Free Energies -4672.087244 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8426 -0.0105 0.5432 1.9210

Quadrupole moment

XX YY ZZ XY XZ YZ
-191.2625 -186.1190 -189.9357 -0.0217 1.1829 0.0726

Report data Creative Commons License
This HTML file Creative Commons License