GENERAL INFO

Title: 000256544
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162652
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H13BrO2
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: -780.296712931 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6848 1.3065 0.0787 5.8335

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.3953 -119.5300 -126.3333 -7.3603 -1.2188 0.8923

JOB |

Energies

Energy Value Units
SCF Done: -780.296658356 Eh
Zero-point correction 0.241807 Eh
Thermal correction to Energy 0.259363 Eh
Thermal correction to Enthalpy 0.260307 Eh
Thermal correction to Gibbs Free Energy 0.191477 Eh
Sum of electronic and zero-point Energies -780.054852 Eh
Sum of electronic and thermal Energies -780.037296 Eh
Sum of electronic and thermal Enthalpies -780.036352 Eh
Sum of electronic and thermal Free Energies -780.105181 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5678 -1.7401 0.0106 5.8334

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.4843 -121.0828 -126.4509 -4.5025 -0.2285 -0.0598

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