GENERAL INFO

Title: 000288805
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183855
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H14Br2O
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: -757.220441147 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7650 4.1712 0.2630 4.2489

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.2640 -133.0057 -141.9933 1.8242 5.2482 5.7306

JOB |

Energies

Energy Value Units
SCF Done: -757.220423265 Eh
Zero-point correction 0.258833 Eh
Thermal correction to Energy 0.276568 Eh
Thermal correction to Enthalpy 0.277512 Eh
Thermal correction to Gibbs Free Energy 0.210765 Eh
Sum of electronic and zero-point Energies -756.961590 Eh
Sum of electronic and thermal Energies -756.943855 Eh
Sum of electronic and thermal Enthalpies -756.942911 Eh
Sum of electronic and thermal Free Energies -757.009658 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9081 -1.5017 3.8697 4.2490

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.0018 -144.3577 -129.4152 -4.8108 -4.2719 -0.1129

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