GENERAL INFO

Title: 000057472
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35920
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 11 Br 1 O 2
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: -550.806229588 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0114 -0.3945 -1.4723 2.5237

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.9925 -83.5356 -85.4192 1.8585 -2.5883 0.0160

JOB |

Energies

Energy Value Units
SCF Done: -550.806202929 Eh
Zero-point correction 0.185535 Eh
Thermal correction to Energy 0.198756 Eh
Thermal correction to Enthalpy 0.199700 Eh
Thermal correction to Gibbs Free Energy 0.143102 Eh
Sum of electronic and zero-point Energies -550.620668 Eh
Sum of electronic and thermal Energies -550.607447 Eh
Sum of electronic and thermal Enthalpies -550.606503 Eh
Sum of electronic and thermal Free Energies -550.663101 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0176 0.8222 1.2745 2.5241

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.6216 -83.7297 -84.6431 0.4590 4.2587 -0.7464

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