GENERAL INFO

Title: 000122432
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91944
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: -436.398301097 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7880 1.6518 -0.0097 4.1325

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.3717 -74.4518 -76.3720 -2.2026 0.0527 -0.0110

JOB |

Energies

Energy Value Units
SCF Done: -436.398293457 Eh
Zero-point correction 0.154275 Eh
Thermal correction to Energy 0.164780 Eh
Thermal correction to Enthalpy 0.165724 Eh
Thermal correction to Gibbs Free Energy 0.115523 Eh
Sum of electronic and zero-point Energies -436.244018 Eh
Sum of electronic and thermal Energies -436.233513 Eh
Sum of electronic and thermal Enthalpies -436.232569 Eh
Sum of electronic and thermal Free Energies -436.282771 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5789 -2.0663 0.0084 4.1325

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.2382 -74.5417 -76.3714 -4.0155 -0.0240 -0.0021

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