GENERAL INFO

Title: 000255287
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/156647
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H13BrO
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: -476.832477012 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1751 -0.9891 -1.3126 3.5753

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.9457 -70.3116 -84.7556 4.9303 -9.6346 -1.6327

JOB |

Energies

Energy Value Units
SCF Done: -476.832491388 Eh
Zero-point correction 0.204694 Eh
Thermal correction to Energy 0.217310 Eh
Thermal correction to Enthalpy 0.218255 Eh
Thermal correction to Gibbs Free Energy 0.163204 Eh
Sum of electronic and zero-point Energies -476.627797 Eh
Sum of electronic and thermal Energies -476.615181 Eh
Sum of electronic and thermal Enthalpies -476.614237 Eh
Sum of electronic and thermal Free Energies -476.669287 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3186 1.0034 0.8727 3.5751

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.6105 -69.9862 -82.3288 -5.6191 6.7553 -1.8350

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