GENERAL INFO

Title: 000223311
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131910
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H17BrO2
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: -820.779063178 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1905 -4.5450 3.4880 6.1336

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.5746 -125.4471 -131.7799 -3.6777 1.3319 -1.1402

JOB |

Energies

Energy Value Units
SCF Done: -820.778884169 Eh
Zero-point correction 0.295123 Eh
Thermal correction to Energy 0.312281 Eh
Thermal correction to Enthalpy 0.313225 Eh
Thermal correction to Gibbs Free Energy 0.249468 Eh
Sum of electronic and zero-point Energies -820.483761 Eh
Sum of electronic and thermal Energies -820.466603 Eh
Sum of electronic and thermal Enthalpies -820.465659 Eh
Sum of electronic and thermal Free Energies -820.529416 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6645 6.0416 0.8254 6.1338

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.8555 -117.6741 -131.3070 -3.0202 0.2341 -1.9558

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