GENERAL INFO

Title: 000106603
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84417
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 6 Br 2 O 4
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: -939.829620116 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5870 1.1277 -0.0161 2.8222

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.6864 -135.3655 -144.9919 29.0103 -0.2341 -0.3370

JOB |

Energies

Energy Value Units
SCF Done: -939.829620144 Eh
Zero-point correction 0.175593 Eh
Thermal correction to Energy 0.193446 Eh
Thermal correction to Enthalpy 0.194390 Eh
Thermal correction to Gibbs Free Energy 0.128172 Eh
Sum of electronic and zero-point Energies -939.654028 Eh
Sum of electronic and thermal Energies -939.636174 Eh
Sum of electronic and thermal Enthalpies -939.635230 Eh
Sum of electronic and thermal Free Energies -939.701448 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5889 1.1234 0.0169 2.8222

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.8260 -135.2535 -144.9986 -28.9631 -0.0418 0.0446

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