GENERAL INFO

Title: 000141334
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73435
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 11 Br 1
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: -362.459479407 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8735 -0.0008 -1.7434 3.3610

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.5801 -62.6198 -72.0291 0.0033 6.8369 -0.0018

JOB |

Energies

Energy Value Units
SCF Done: -362.459499963 Eh
Zero-point correction 0.170983 Eh
Thermal correction to Energy 0.181956 Eh
Thermal correction to Enthalpy 0.182900 Eh
Thermal correction to Gibbs Free Energy 0.131513 Eh
Sum of electronic and zero-point Energies -362.288517 Eh
Sum of electronic and thermal Energies -362.277544 Eh
Sum of electronic and thermal Enthalpies -362.276600 Eh
Sum of electronic and thermal Free Energies -362.327987 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0709 0.0001 1.3664 3.3611

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.0058 -62.6194 -69.9778 -0.0001 -4.4855 -0.0002

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