GENERAL INFO

Title: 000200671
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120001
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 7 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: -472.281982697 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0887 -2.8489 -2.7863 7.2768

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.8454 -71.7151 -71.5664 -3.8711 -2.1116 3.9229

JOB |

Energies

Energy Value Units
SCF Done: -472.281965846 Eh
Zero-point correction 0.129202 Eh
Thermal correction to Energy 0.139504 Eh
Thermal correction to Enthalpy 0.140448 Eh
Thermal correction to Gibbs Free Energy 0.091012 Eh
Sum of electronic and zero-point Energies -472.152764 Eh
Sum of electronic and thermal Energies -472.142462 Eh
Sum of electronic and thermal Enthalpies -472.141518 Eh
Sum of electronic and thermal Free Energies -472.190954 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9932 4.1271 0.0035 7.2768

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.9588 -65.7253 -75.5928 -1.7740 0.0093 -0.0047

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