GENERAL INFO

Title: 000102812
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81756
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 9 Br 1 O 1
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: -398.333236092 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2346 -1.2637 -0.0887 1.7689

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.9792 -62.7910 -73.5501 -4.2689 1.0561 3.4489

JOB |

Energies

Energy Value Units
SCF Done: -398.333184332 Eh
Zero-point correction 0.148739 Eh
Thermal correction to Energy 0.158289 Eh
Thermal correction to Enthalpy 0.159233 Eh
Thermal correction to Gibbs Free Energy 0.111149 Eh
Sum of electronic and zero-point Energies -398.184445 Eh
Sum of electronic and thermal Energies -398.174895 Eh
Sum of electronic and thermal Enthalpies -398.173951 Eh
Sum of electronic and thermal Free Energies -398.222035 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0224 -0.7020 1.2613 1.7689

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.9285 -71.8348 -63.6312 2.4912 4.5503 -2.2541

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