GENERAL INFO

Title: 000191379
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115182
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 18 Br 1 P 1 S 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: -1067.75386912 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0006 -4.7795 0.2385 4.7854

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.3312 -100.3005 -101.9908 0.0004 0.0113 0.3607

JOB |

Energies

Energy Value Units
SCF Done: -1067.75397446 Eh
Zero-point correction 0.246189 Eh
Thermal correction to Energy 0.262664 Eh
Thermal correction to Enthalpy 0.263609 Eh
Thermal correction to Gibbs Free Energy 0.199191 Eh
Sum of electronic and zero-point Energies -1067.507786 Eh
Sum of electronic and thermal Energies -1067.491310 Eh
Sum of electronic and thermal Enthalpies -1067.490366 Eh
Sum of electronic and thermal Free Energies -1067.554783 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -2.1942 -4.2524 4.7851

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.3311 -99.2114 -99.4370 -0.0010 0.0006 3.3032

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