GENERAL INFO

Title: 000261858
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168880
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: -745.623190458 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8387 0.4324 -4.6929 4.7868

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.7362 -116.0105 -126.8857 1.8970 7.2440 0.7030

JOB |

Energies

Energy Value Units
SCF Done: -745.623185385 Eh
Zero-point correction 0.285846 Eh
Thermal correction to Energy 0.305211 Eh
Thermal correction to Enthalpy 0.306156 Eh
Thermal correction to Gibbs Free Energy 0.236628 Eh
Sum of electronic and zero-point Energies -745.337340 Eh
Sum of electronic and thermal Energies -745.317974 Eh
Sum of electronic and thermal Enthalpies -745.317030 Eh
Sum of electronic and thermal Free Energies -745.386557 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8729 3.6129 2.5211 4.7871

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.7943 -120.3078 -116.3139 -6.3785 -3.4549 -1.1533

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