GENERAL INFO

Title: 000288775
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183871
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H15BrO
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: -744.444560600 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9887 -1.9725 -3.7442 4.3459

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.4330 -121.0159 -117.9198 -3.9085 0.1662 -6.9785

JOB |

Energies

Energy Value Units
SCF Done: -744.444549126 Eh
Zero-point correction 0.269137 Eh
Thermal correction to Energy 0.285250 Eh
Thermal correction to Enthalpy 0.286194 Eh
Thermal correction to Gibbs Free Energy 0.223933 Eh
Sum of electronic and zero-point Energies -744.175412 Eh
Sum of electronic and thermal Energies -744.159299 Eh
Sum of electronic and thermal Enthalpies -744.158355 Eh
Sum of electronic and thermal Free Energies -744.220616 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4992 -2.3866 3.5970 4.3455

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.9647 -118.1655 -116.5344 5.5403 0.0314 4.2596

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