GENERAL INFO

Title: 000069272
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42428
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: -436.394759857 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3181 2.8030 0.0334 6.0117

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.6914 -70.9366 -76.2168 -6.0208 0.3887 -0.0857

JOB |

Energies

Energy Value Units
SCF Done: -436.394721103 Eh
Zero-point correction 0.152642 Eh
Thermal correction to Energy 0.162867 Eh
Thermal correction to Enthalpy 0.163811 Eh
Thermal correction to Gibbs Free Energy 0.114452 Eh
Sum of electronic and zero-point Energies -436.242079 Eh
Sum of electronic and thermal Energies -436.231854 Eh
Sum of electronic and thermal Enthalpies -436.230910 Eh
Sum of electronic and thermal Free Energies -436.280269 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1454 -3.1087 0.0606 6.0118

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.7144 -72.2435 -76.2162 -3.2679 -0.4239 0.0486

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