GENERAL INFO

Title: 000075831
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47760
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 5 Br 1 O 2
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: -433.005436700 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2325 0.5157 -0.0018 2.2913

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.5421 -64.7099 -68.7793 -3.9396 -0.0048 0.0007

JOB |

Energies

Energy Value Units
SCF Done: -433.005469072 Eh
Zero-point correction 0.102425 Eh
Thermal correction to Energy 0.109972 Eh
Thermal correction to Enthalpy 0.110916 Eh
Thermal correction to Gibbs Free Energy 0.068712 Eh
Sum of electronic and zero-point Energies -432.903044 Eh
Sum of electronic and thermal Energies -432.895497 Eh
Sum of electronic and thermal Enthalpies -432.894553 Eh
Sum of electronic and thermal Free Energies -432.936758 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2711 0.3052 0.0018 2.2915

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.7435 -63.9049 -68.7788 3.4403 -0.0063 -0.0010

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