GENERAL INFO

Title: 000269532
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163573
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H13BrO2
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: -551.961449705 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9581 -4.6056 0.5604 5.0358

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.6945 -82.4760 -89.6203 7.0887 -1.3994 -1.8686

JOB |

Energies

Energy Value Units
SCF Done: -551.961444835 Eh
Zero-point correction 0.207675 Eh
Thermal correction to Energy 0.221765 Eh
Thermal correction to Enthalpy 0.222709 Eh
Thermal correction to Gibbs Free Energy 0.164712 Eh
Sum of electronic and zero-point Energies -551.753770 Eh
Sum of electronic and thermal Energies -551.739680 Eh
Sum of electronic and thermal Enthalpies -551.738736 Eh
Sum of electronic and thermal Free Energies -551.796733 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9820 3.0510 0.4395 5.0357

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.3776 -72.3912 -89.7269 3.7212 -0.0425 2.1451

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