GENERAL INFO

Title: 000262667
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168249
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H13Br
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: -401.677604316 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7369 0.7669 -0.6408 2.9137

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.9343 -73.3175 -74.7945 -4.1014 1.8826 0.1579

JOB |

Energies

Energy Value Units
SCF Done: -401.677587673 Eh
Zero-point correction 0.203559 Eh
Thermal correction to Energy 0.212682 Eh
Thermal correction to Enthalpy 0.213626 Eh
Thermal correction to Gibbs Free Energy 0.168190 Eh
Sum of electronic and zero-point Energies -401.474029 Eh
Sum of electronic and thermal Energies -401.464906 Eh
Sum of electronic and thermal Enthalpies -401.463962 Eh
Sum of electronic and thermal Free Energies -401.509397 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8223 0.4703 -0.5477 2.9132

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.3434 -72.4650 -74.6799 -1.7829 0.8320 -0.0901

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