GENERAL INFO

Title: 000219260
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129031
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H9Br3O
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: -501.198262499 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1026 -2.3984 -0.2517 3.1995

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.3685 -114.9743 -110.1268 -5.6933 -0.3836 3.1500

JOB |

Energies

Energy Value Units
SCF Done: -501.198261976 Eh
Zero-point correction 0.161860 Eh
Thermal correction to Energy 0.176755 Eh
Thermal correction to Enthalpy 0.177699 Eh
Thermal correction to Gibbs Free Energy 0.114346 Eh
Sum of electronic and zero-point Energies -501.036402 Eh
Sum of electronic and thermal Energies -501.021507 Eh
Sum of electronic and thermal Enthalpies -501.020563 Eh
Sum of electronic and thermal Free Energies -501.083916 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9533 1.8258 1.7573 3.1995

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.7696 -115.6547 -109.8420 4.1167 0.1870 -1.3642

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