GENERAL INFO

Title: 000082244
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52402
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: H 1 Br 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: -330.128830930 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 -0.0008 -1.4389 1.4389

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.2704 -62.2692 -58.3351 -0.0004 0.0005 -0.0003

JOB |

Energies

Energy Value Units
SCF Done: -330.128830948 Eh
Zero-point correction 0.011480 Eh
Thermal correction to Energy 0.017720 Eh
Thermal correction to Enthalpy 0.018665 Eh
Thermal correction to Gibbs Free Energy -0.023042 Eh
Sum of electronic and zero-point Energies -330.117351 Eh
Sum of electronic and thermal Energies -330.111111 Eh
Sum of electronic and thermal Enthalpies -330.110166 Eh
Sum of electronic and thermal Free Energies -330.151873 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0007 -0.0008 1.4389 1.4389

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.2698 -62.2697 -58.0899 0.0006 -0.0001 -0.0007

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