GENERAL INFO

Title: 000107932
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84678
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 3 Cl 5
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: -2682.22496706 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8566 0.7383 0.0000 1.1308

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.4236 -118.4213 -121.8575 -2.4444 -0.0001 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -2682.22498232 Eh
Zero-point correction 0.096660 Eh
Thermal correction to Energy 0.110169 Eh
Thermal correction to Enthalpy 0.111114 Eh
Thermal correction to Gibbs Free Energy 0.054630 Eh
Sum of electronic and zero-point Energies -2682.128322 Eh
Sum of electronic and thermal Energies -2682.114813 Eh
Sum of electronic and thermal Enthalpies -2682.113869 Eh
Sum of electronic and thermal Free Energies -2682.170352 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8150 0.7839 0.0000 1.1308

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.5869 -118.0508 -121.8582 2.1483 -0.0001 0.0001

Report data Creative Commons License
This HTML file Creative Commons License