GENERAL INFO

Title: 000110408
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89028
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: -939.826980174 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0006 0.0000 -0.3432 0.3432

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.0580 -148.5942 -142.8634 0.0017 0.0233 -0.0006

JOB |

Energies

Energy Value Units
SCF Done: -939.826980156 Eh
Zero-point correction 0.176147 Eh
Thermal correction to Energy 0.193754 Eh
Thermal correction to Enthalpy 0.194698 Eh
Thermal correction to Gibbs Free Energy 0.127822 Eh
Sum of electronic and zero-point Energies -939.650833 Eh
Sum of electronic and thermal Energies -939.633226 Eh
Sum of electronic and thermal Enthalpies -939.632282 Eh
Sum of electronic and thermal Free Energies -939.699158 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0010 0.0000 0.3432 0.3432

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.0579 -148.5942 -143.2511 0.0004 0.0530 0.0001

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