GENERAL INFO

Title: 000287464
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184831
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H33BrS
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: -1192.18226594 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5383 0.1461 0.0168 3.5413

Quadrupole moment

XX YY ZZ XY XZ YZ
-195.9919 -154.5884 -157.3340 -6.0371 -0.7963 0.6927

JOB |

Energies

Energy Value Units
SCF Done: -1192.18222415 Eh
Zero-point correction 0.479453 Eh
Thermal correction to Energy 0.506148 Eh
Thermal correction to Enthalpy 0.507092 Eh
Thermal correction to Gibbs Free Energy 0.415923 Eh
Sum of electronic and zero-point Energies -1191.702771 Eh
Sum of electronic and thermal Energies -1191.676076 Eh
Sum of electronic and thermal Enthalpies -1191.675132 Eh
Sum of electronic and thermal Free Energies -1191.766301 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5317 -0.2634 0.0109 3.5416

Quadrupole moment

XX YY ZZ XY XZ YZ
-187.0772 -154.1860 -157.4452 -4.6283 0.0552 -0.4154

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