GENERAL INFO

Title: 000129577
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67102
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 3 Cl 7 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: -3638.19346903 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1159 -0.9368 -0.3317 1.0006

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.3316 -134.2484 -141.4562 8.0604 -0.7063 -6.7272

JOB |

Energies

Energy Value Units
SCF Done: -3638.19351112 Eh
Zero-point correction 0.087486 Eh
Thermal correction to Energy 0.104905 Eh
Thermal correction to Enthalpy 0.105849 Eh
Thermal correction to Gibbs Free Energy 0.040782 Eh
Sum of electronic and zero-point Energies -3638.106026 Eh
Sum of electronic and thermal Energies -3638.088607 Eh
Sum of electronic and thermal Enthalpies -3638.087662 Eh
Sum of electronic and thermal Free Energies -3638.152729 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1570 0.9095 -0.3859 1.0004

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.4507 -134.4379 -142.0997 8.7030 0.6391 5.9978

Report data Creative Commons License
This HTML file Creative Commons License