GENERAL INFO

Title: 000278651
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176791
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: -476.849641214 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8574 -1.7263 0.0581 2.5365

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.8399 -70.6398 -84.3006 5.6178 -0.1201 -0.3169

JOB |

Energies

Energy Value Units
SCF Done: -476.849643087 Eh
Zero-point correction 0.201269 Eh
Thermal correction to Energy 0.214328 Eh
Thermal correction to Enthalpy 0.215272 Eh
Thermal correction to Gibbs Free Energy 0.161941 Eh
Sum of electronic and zero-point Energies -476.648374 Eh
Sum of electronic and thermal Energies -476.635315 Eh
Sum of electronic and thermal Enthalpies -476.634371 Eh
Sum of electronic and thermal Free Energies -476.687702 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8536 1.7314 -0.0005 2.5365

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.1094 -70.6151 -84.3082 -6.8713 0.0066 -0.0017

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