GENERAL INFO

Title: 000152727
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98572
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 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: -436.346411363 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9776 2.4084 -2.6740 3.7291

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.7749 -77.6180 -70.8003 5.6493 -7.2184 1.3188

JOB |

Energies

Energy Value Units
SCF Done: -436.346378496 Eh
Zero-point correction 0.153656 Eh
Thermal correction to Energy 0.163759 Eh
Thermal correction to Enthalpy 0.164704 Eh
Thermal correction to Gibbs Free Energy 0.115174 Eh
Sum of electronic and zero-point Energies -436.192723 Eh
Sum of electronic and thermal Energies -436.182619 Eh
Sum of electronic and thermal Enthalpies -436.181675 Eh
Sum of electronic and thermal Free Energies -436.231204 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7991 1.0691 3.0863 3.7290

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.4139 -70.8708 -70.7081 -3.8659 -5.7556 2.9535

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