GENERAL INFO

Title: 000222963
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132228
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H9BrO4
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: -661.806197294 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9792 3.8522 0.2739 6.3013

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.5711 -81.2642 -92.0174 4.0600 -0.2963 -1.2024

JOB |

Energies

Energy Value Units
SCF Done: -661.806238055 Eh
Zero-point correction 0.164611 Eh
Thermal correction to Energy 0.178212 Eh
Thermal correction to Enthalpy 0.179156 Eh
Thermal correction to Gibbs Free Energy 0.123048 Eh
Sum of electronic and zero-point Energies -661.641627 Eh
Sum of electronic and thermal Energies -661.628026 Eh
Sum of electronic and thermal Enthalpies -661.627082 Eh
Sum of electronic and thermal Free Energies -661.683190 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9425 2.0953 0.0114 6.3011

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.0812 -77.6668 -92.0986 2.8477 -0.0401 0.0381

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