GENERAL INFO

Title: 000291155
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182101
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H17BrOS
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: -1143.56465476 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3628 -2.8565 0.7486 3.2522

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.7712 -128.1048 -140.4260 3.9500 -7.8998 -2.7607

JOB |

Energies

Energy Value Units
SCF Done: -1143.56464065 Eh
Zero-point correction 0.287988 Eh
Thermal correction to Energy 0.307506 Eh
Thermal correction to Enthalpy 0.308450 Eh
Thermal correction to Gibbs Free Energy 0.235778 Eh
Sum of electronic and zero-point Energies -1143.276652 Eh
Sum of electronic and thermal Energies -1143.257135 Eh
Sum of electronic and thermal Enthalpies -1143.256191 Eh
Sum of electronic and thermal Free Energies -1143.328863 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9233 2.2059 1.4184 3.2522

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.5934 -126.4428 -139.5197 1.4120 4.9879 7.3977

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