GENERAL INFO

Title: 000128870
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67491
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 11 Br 1 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: -777.165940979 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7218 2.8074 2.3420 5.9718

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.5868 -118.8119 -106.8103 -12.0344 -7.8305 -3.0445

JOB |

Energies

Energy Value Units
SCF Done: -777.165928597 Eh
Zero-point correction 0.204332 Eh
Thermal correction to Energy 0.220905 Eh
Thermal correction to Enthalpy 0.221849 Eh
Thermal correction to Gibbs Free Energy 0.158467 Eh
Sum of electronic and zero-point Energies -776.961596 Eh
Sum of electronic and thermal Energies -776.945023 Eh
Sum of electronic and thermal Enthalpies -776.944079 Eh
Sum of electronic and thermal Free Energies -777.007461 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3012 -4.4165 2.2942 5.9721

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.7751 -129.4403 -106.2716 -2.0374 4.7281 6.7865

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