GENERAL INFO

Title: 000290576
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182529
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H11Br
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: -362.455060617 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0717 -2.2045 0.0661 2.4521

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.2822 -68.4285 -72.8648 -4.0887 -0.1225 0.0170

JOB |

Energies

Energy Value Units
SCF Done: -362.455059669 Eh
Zero-point correction 0.170335 Eh
Thermal correction to Energy 0.181417 Eh
Thermal correction to Enthalpy 0.182361 Eh
Thermal correction to Gibbs Free Energy 0.132284 Eh
Sum of electronic and zero-point Energies -362.284724 Eh
Sum of electronic and thermal Energies -362.273643 Eh
Sum of electronic and thermal Enthalpies -362.272699 Eh
Sum of electronic and thermal Free Energies -362.322776 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3686 0.6333 0.0637 2.4526

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.3225 -61.3307 -72.8647 -1.2288 0.1306 -0.1108

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