GENERAL INFO

Title: 000118469
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108608
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 Br 10 O 3
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: -853.826034225 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0002 0.0000 0.1524 0.1524

Quadrupole moment

XX YY ZZ XY XZ YZ
-223.1989 -224.0501 -245.2099 0.6645 0.0176 0.0055

JOB |

Energies

Energy Value Units
SCF Done: -853.826042689 Eh
Zero-point correction 0.091419 Eh
Thermal correction to Energy 0.120572 Eh
Thermal correction to Enthalpy 0.121516 Eh
Thermal correction to Gibbs Free Energy 0.019381 Eh
Sum of electronic and zero-point Energies -853.734623 Eh
Sum of electronic and thermal Energies -853.705470 Eh
Sum of electronic and thermal Enthalpies -853.704526 Eh
Sum of electronic and thermal Free Energies -853.806661 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.1523 0.1523

Quadrupole moment

XX YY ZZ XY XZ YZ
-223.1625 -224.0849 -245.1738 0.6413 0.0001 0.0003

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