GENERAL INFO

Title: 000095093
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61256
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: -550.563920053 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5481 1.5307 0.4403 3.0049

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.5158 -78.4326 -95.6129 9.1297 2.6144 0.1305

JOB |

Energies

Energy Value Units
SCF Done: -550.563920161 Eh
Zero-point correction 0.171593 Eh
Thermal correction to Energy 0.183455 Eh
Thermal correction to Enthalpy 0.184400 Eh
Thermal correction to Gibbs Free Energy 0.132008 Eh
Sum of electronic and zero-point Energies -550.392328 Eh
Sum of electronic and thermal Energies -550.380465 Eh
Sum of electronic and thermal Enthalpies -550.379521 Eh
Sum of electronic and thermal Free Energies -550.431912 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5560 1.5187 -0.4354 3.0049

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.4362 -78.5485 -95.6206 -10.9736 3.1050 -0.0754

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