GENERAL INFO

Title: 000139672
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74268
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: Br 1 F 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: -602.129725066 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3229 0.0040 0.0007 1.3229

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.8082 -46.0889 -46.0968 -0.0043 0.0010 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -602.129725154 Eh
Zero-point correction 0.008980 Eh
Thermal correction to Energy 0.015041 Eh
Thermal correction to Enthalpy 0.015985 Eh
Thermal correction to Gibbs Free Energy -0.022614 Eh
Sum of electronic and zero-point Energies -602.120745 Eh
Sum of electronic and thermal Energies -602.114684 Eh
Sum of electronic and thermal Enthalpies -602.113740 Eh
Sum of electronic and thermal Free Energies -602.152339 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3229 -0.0003 -0.0036 1.3229

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.7650 -46.0968 -46.0889 -0.0001 -0.0078 0.0000

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