GENERAL INFO

Title: 000076308
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48884
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: -433.023991935 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2948 2.0128 -0.0005 3.0524

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.5660 -52.7870 -69.2711 9.6961 0.0025 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -433.024001542 Eh
Zero-point correction 0.101000 Eh
Thermal correction to Energy 0.110071 Eh
Thermal correction to Enthalpy 0.111015 Eh
Thermal correction to Gibbs Free Energy 0.065616 Eh
Sum of electronic and zero-point Energies -432.923002 Eh
Sum of electronic and thermal Energies -432.913930 Eh
Sum of electronic and thermal Enthalpies -432.912986 Eh
Sum of electronic and thermal Free Energies -432.958385 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5997 2.5996 0.0005 3.0524

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.1414 -48.5617 -69.2710 2.4753 0.0028 -0.0007

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