GENERAL INFO

Title: 000076113
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47495
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 9 Br 1 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: -422.312015999 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5989 0.0022 0.0029 3.5989

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.9406 -48.7269 -48.7284 -0.0009 0.0050 0.0008

JOB |

Energies

Energy Value Units
SCF Done: -422.312019120 Eh
Zero-point correction 0.111415 Eh
Thermal correction to Energy 0.120496 Eh
Thermal correction to Enthalpy 0.121440 Eh
Thermal correction to Gibbs Free Energy 0.076902 Eh
Sum of electronic and zero-point Energies -422.200604 Eh
Sum of electronic and thermal Energies -422.191524 Eh
Sum of electronic and thermal Enthalpies -422.190579 Eh
Sum of electronic and thermal Free Energies -422.235118 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5988 0.0011 -0.0001 3.5988

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.6435 -48.7268 -48.7284 -0.0026 0.0000 0.0007

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