GENERAL INFO

Title: 000102851
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84031
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 7 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: -3604.52277219 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6429 -3.1135 1.9451 4.0220

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.0281 -147.7545 -142.2057 5.4414 -4.1234 -2.2224

JOB |

Energies

Energy Value Units
SCF Done: -3604.52286370 Eh
Zero-point correction 0.146350 Eh
Thermal correction to Energy 0.163202 Eh
Thermal correction to Enthalpy 0.164146 Eh
Thermal correction to Gibbs Free Energy 0.101185 Eh
Sum of electronic and zero-point Energies -3604.376514 Eh
Sum of electronic and thermal Energies -3604.359662 Eh
Sum of electronic and thermal Enthalpies -3604.358717 Eh
Sum of electronic and thermal Free Energies -3604.421678 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4444 2.1464 -3.3721 4.0219

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.9298 -147.0463 -138.0558 -1.6845 2.2821 -1.4064

Report data Creative Commons License
This HTML file Creative Commons License