GENERAL INFO

Title: 000269417
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163624
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H13Br
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: -439.719635693 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4319 -2.5932 0.0868 2.6303

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.1194 -88.7351 -75.7138 -1.9533 0.1036 -0.0364

JOB |

Energies

Energy Value Units
SCF Done: -439.719556182 Eh
Zero-point correction 0.204243 Eh
Thermal correction to Energy 0.216500 Eh
Thermal correction to Enthalpy 0.217445 Eh
Thermal correction to Gibbs Free Energy 0.165022 Eh
Sum of electronic and zero-point Energies -439.515313 Eh
Sum of electronic and thermal Energies -439.503056 Eh
Sum of electronic and thermal Enthalpies -439.502112 Eh
Sum of electronic and thermal Free Energies -439.554534 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0379 2.3930 0.3457 2.6312

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.7582 -84.8561 -75.8115 -3.3645 -0.4560 -0.9387

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