GENERAL INFO

Title: 000230584
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140686
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H9BrO
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: -550.570842978 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1757 -1.6815 -0.2313 1.7064

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.0890 -83.8451 -93.6284 13.4008 2.6251 3.3432

JOB |

Energies

Energy Value Units
SCF Done: -550.570794957 Eh
Zero-point correction 0.171453 Eh
Thermal correction to Energy 0.183521 Eh
Thermal correction to Enthalpy 0.184465 Eh
Thermal correction to Gibbs Free Energy 0.131419 Eh
Sum of electronic and zero-point Energies -550.399342 Eh
Sum of electronic and thermal Energies -550.387274 Eh
Sum of electronic and thermal Enthalpies -550.386330 Eh
Sum of electronic and thermal Free Energies -550.439376 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8307 -1.4902 0.0293 1.7064

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.4820 -74.1426 -94.4528 -8.9008 0.1180 0.0341

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