GENERAL INFO

Title: 000093444
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65150
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 3 Cl 7
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: -3678.26199268 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4602 -0.0001 -0.0002 3.4602

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.6200 -160.0722 -157.0027 0.0003 0.0008 -0.0048

JOB |

Energies

Energy Value Units
SCF Done: -3678.26199269 Eh
Zero-point correction 0.110423 Eh
Thermal correction to Energy 0.128779 Eh
Thermal correction to Enthalpy 0.129723 Eh
Thermal correction to Gibbs Free Energy 0.060998 Eh
Sum of electronic and zero-point Energies -3678.151570 Eh
Sum of electronic and thermal Energies -3678.133214 Eh
Sum of electronic and thermal Enthalpies -3678.132270 Eh
Sum of electronic and thermal Free Energies -3678.200995 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4602 0.0001 0.0002 3.4602

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.8191 -160.0722 -157.0027 -0.0003 -0.0007 -0.0007

Report data Creative Commons License
This HTML file Creative Commons License