GENERAL INFO

Title: 000259668
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160049
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: -401.700093743 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4729 0.0378 0.4926 2.5218

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.6823 -70.8429 -78.2021 0.2335 -1.6839 -0.1299

JOB |

Energies

Energy Value Units
SCF Done: -401.700092621 Eh
Zero-point correction 0.200819 Eh
Thermal correction to Energy 0.211437 Eh
Thermal correction to Enthalpy 0.212381 Eh
Thermal correction to Gibbs Free Energy 0.161486 Eh
Sum of electronic and zero-point Energies -401.499274 Eh
Sum of electronic and thermal Energies -401.488656 Eh
Sum of electronic and thermal Enthalpies -401.487711 Eh
Sum of electronic and thermal Free Energies -401.538607 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4681 0.0088 -0.5175 2.5217

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.9003 -70.8377 -78.1952 -0.0048 -2.2734 0.0207

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