GENERAL INFO

Title: 000280404
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176631
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: -439.738081466 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9491 0.0847 0.3207 2.9677

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.7991 -83.8358 -75.7808 2.6015 -1.8460 3.3065

JOB |

Energies

Energy Value Units
SCF Done: -439.738073133 Eh
Zero-point correction 0.205598 Eh
Thermal correction to Energy 0.217939 Eh
Thermal correction to Enthalpy 0.218883 Eh
Thermal correction to Gibbs Free Energy 0.164181 Eh
Sum of electronic and zero-point Energies -439.532475 Eh
Sum of electronic and thermal Energies -439.520134 Eh
Sum of electronic and thermal Enthalpies -439.519190 Eh
Sum of electronic and thermal Free Energies -439.573892 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9604 0.2003 -0.0663 2.9679

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.4802 -74.7268 -84.7255 0.0442 -2.7896 -1.2971

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