GENERAL INFO

Title: 000275795
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/173341
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H13BrO2
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: -818.407246670 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1402 -2.1567 0.2204 2.4495

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.5930 -129.7299 -122.6826 -1.7698 -4.5693 -2.4553

JOB |

Energies

Energy Value Units
SCF Done: -818.407153778 Eh
Zero-point correction 0.252370 Eh
Thermal correction to Energy 0.268224 Eh
Thermal correction to Enthalpy 0.269168 Eh
Thermal correction to Gibbs Free Energy 0.207252 Eh
Sum of electronic and zero-point Energies -818.154784 Eh
Sum of electronic and thermal Energies -818.138930 Eh
Sum of electronic and thermal Enthalpies -818.137986 Eh
Sum of electronic and thermal Free Energies -818.199902 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9252 1.0985 -1.0426 2.4495

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.3308 -121.6580 -121.5295 8.2706 3.6829 2.5981

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