GENERAL INFO

Title: 000188031
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118115
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 12 Br 2 O 6
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: -1131.74412329 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1684 -9.4898 1.9669 9.6929

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.1254 -171.4892 -160.1491 32.8151 5.5048 -1.8159

JOB |

Energies

Energy Value Units
SCF Done: -1131.74408349 Eh
Zero-point correction 0.256794 Eh
Thermal correction to Energy 0.278735 Eh
Thermal correction to Enthalpy 0.279679 Eh
Thermal correction to Gibbs Free Energy 0.202948 Eh
Sum of electronic and zero-point Energies -1131.487289 Eh
Sum of electronic and thermal Energies -1131.465348 Eh
Sum of electronic and thermal Enthalpies -1131.464404 Eh
Sum of electronic and thermal Free Energies -1131.541136 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7293 9.1341 -2.7428 9.6926

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.3876 -180.9410 -158.5002 -38.2288 0.2157 -1.8466

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