GENERAL INFO

Title: 000272189
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171460
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H11BrO2
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: -779.114564891 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8438 -1.0451 -0.0633 1.3447

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.0179 -109.6773 -119.3165 -3.5321 2.9207 -5.6616

JOB |

Energies

Energy Value Units
SCF Done: -779.114565150 Eh
Zero-point correction 0.221158 Eh
Thermal correction to Energy 0.236635 Eh
Thermal correction to Enthalpy 0.237579 Eh
Thermal correction to Gibbs Free Energy 0.177426 Eh
Sum of electronic and zero-point Energies -778.893408 Eh
Sum of electronic and thermal Energies -778.877931 Eh
Sum of electronic and thermal Enthalpies -778.876986 Eh
Sum of electronic and thermal Free Energies -778.937140 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2944 0.3575 -0.0729 1.3448

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.4722 -106.6544 -118.3116 -1.4294 -4.6185 5.2717

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