GENERAL INFO

Title: 000082554
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52220
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 1 H 3 Br 1 Cl 2 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: -1262.62004556 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0657 -0.0027 -3.1542 3.1549

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.4444 -65.3397 -58.8698 -0.0008 -1.0768 0.0055

JOB |

Energies

Energy Value Units
SCF Done: -1262.62007399 Eh
Zero-point correction 0.041436 Eh
Thermal correction to Energy 0.049134 Eh
Thermal correction to Enthalpy 0.050078 Eh
Thermal correction to Gibbs Free Energy 0.007137 Eh
Sum of electronic and zero-point Energies -1262.578638 Eh
Sum of electronic and thermal Energies -1262.570940 Eh
Sum of electronic and thermal Enthalpies -1262.569996 Eh
Sum of electronic and thermal Free Energies -1262.612937 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1403 -0.0001 3.1516 3.1548

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.1518 -65.3397 -57.4749 0.0000 -2.8935 -0.0001

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