GENERAL INFO

Title: 000182782
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113743
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 2 H 2 Br 1 Cl 3
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: -1470.59492815 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0740 0.0098 -1.6577 1.6593

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.2865 -64.9438 -63.0760 0.0113 -0.0643 -0.0063

JOB |

Energies

Energy Value Units
SCF Done: -1470.59492791 Eh
Zero-point correction 0.036588 Eh
Thermal correction to Energy 0.043954 Eh
Thermal correction to Enthalpy 0.044898 Eh
Thermal correction to Gibbs Free Energy 0.002364 Eh
Sum of electronic and zero-point Energies -1470.558340 Eh
Sum of electronic and thermal Energies -1470.550974 Eh
Sum of electronic and thermal Enthalpies -1470.550030 Eh
Sum of electronic and thermal Free Energies -1470.592564 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0691 0.0002 1.6579 1.6593

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.3489 -64.9438 -62.9097 0.0005 0.6908 -0.0019

Report data Creative Commons License
This HTML file Creative Commons License