GENERAL INFO

Title: 000121765
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92285
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 13 Br 1 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: -589.087474742 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7984 2.0494 0.1846 2.2071

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.2492 -87.2277 -95.0172 1.5234 9.6479 -0.1575

JOB |

Energies

Energy Value Units
SCF Done: -589.087537826 Eh
Zero-point correction 0.206975 Eh
Thermal correction to Energy 0.220967 Eh
Thermal correction to Enthalpy 0.221911 Eh
Thermal correction to Gibbs Free Energy 0.163939 Eh
Sum of electronic and zero-point Energies -588.880563 Eh
Sum of electronic and thermal Energies -588.866571 Eh
Sum of electronic and thermal Enthalpies -588.865627 Eh
Sum of electronic and thermal Free Energies -588.923599 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8677 0.9649 -1.7859 2.2076

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.4617 -89.0010 -88.5327 13.3520 4.6952 -0.2843

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