GENERAL INFO

Title: 000096165
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64528
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 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: -550.546938086 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9709 0.8049 -0.5430 1.3731

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.3951 -91.4190 -89.7377 9.6099 -3.0384 2.0452

JOB |

Energies

Energy Value Units
SCF Done: -550.547012604 Eh
Zero-point correction 0.171410 Eh
Thermal correction to Energy 0.183146 Eh
Thermal correction to Enthalpy 0.184090 Eh
Thermal correction to Gibbs Free Energy 0.130993 Eh
Sum of electronic and zero-point Energies -550.375603 Eh
Sum of electronic and thermal Energies -550.363867 Eh
Sum of electronic and thermal Enthalpies -550.362923 Eh
Sum of electronic and thermal Free Energies -550.416019 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1487 0.4691 0.5882 1.3731

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.3508 -84.8919 -89.9656 -10.1660 -3.7106 -0.6913

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