GENERAL INFO

Title: 000083792
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55191
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 6 Br 1 Cl 3 Si 1
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: -1800.50634066 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0939 -2.5094 -0.0639 2.7383

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.9718 -87.1593 -89.1251 -2.9922 -0.1194 0.0141

JOB |

Energies

Energy Value Units
SCF Done: -1800.50636416 Eh
Zero-point correction 0.089199 Eh
Thermal correction to Energy 0.100665 Eh
Thermal correction to Enthalpy 0.101609 Eh
Thermal correction to Gibbs Free Energy 0.047640 Eh
Sum of electronic and zero-point Energies -1800.417165 Eh
Sum of electronic and thermal Energies -1800.405699 Eh
Sum of electronic and thermal Enthalpies -1800.404755 Eh
Sum of electronic and thermal Free Energies -1800.458725 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9435 -0.0166 2.5704 2.7382

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.9681 -89.1242 -86.0515 0.0074 -1.1750 -0.0198

Report data Creative Commons License
This HTML file Creative Commons License