GENERAL INFO

Title: 000232853
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/135833
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H17BrO
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: -745.637816799 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4753 2.8993 -2.1161 5.7369

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.2955 -120.0597 -124.0614 -9.7163 5.9760 4.8238

JOB |

Energies

Energy Value Units
SCF Done: -745.637795627 Eh
Zero-point correction 0.291730 Eh
Thermal correction to Energy 0.308640 Eh
Thermal correction to Enthalpy 0.309584 Eh
Thermal correction to Gibbs Free Energy 0.245855 Eh
Sum of electronic and zero-point Energies -745.346066 Eh
Sum of electronic and thermal Energies -745.329156 Eh
Sum of electronic and thermal Enthalpies -745.328212 Eh
Sum of electronic and thermal Free Energies -745.391940 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7093 2.6061 1.9861 5.7371

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.3992 -117.7856 -123.7943 6.6351 4.5420 -4.2102

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