GENERAL INFO

Title: 000039213
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26421
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 9 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: -549.558174577 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3862 0.9259 -1.8756 3.9802

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.2240 -79.7732 -88.5922 -9.4336 9.8710 1.8727

JOB |

Energies

Energy Value Units
SCF Done: -549.558158251 Eh
Zero-point correction 0.163623 Eh
Thermal correction to Energy 0.174812 Eh
Thermal correction to Enthalpy 0.175756 Eh
Thermal correction to Gibbs Free Energy 0.123604 Eh
Sum of electronic and zero-point Energies -549.394535 Eh
Sum of electronic and thermal Energies -549.383346 Eh
Sum of electronic and thermal Enthalpies -549.382402 Eh
Sum of electronic and thermal Free Energies -549.434555 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5909 0.8553 1.4875 3.9798

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.6591 -79.1369 -86.0556 7.8356 6.6063 -0.4216

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