GENERAL INFO

Title: 000100834
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81208
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 13 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: -363.560014483 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3332 -1.3753 -0.6936 2.7958

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.2814 -71.4963 -70.5479 -11.0427 -3.5185 -1.8413

JOB |

Energies

Energy Value Units
SCF Done: -363.560031416 Eh
Zero-point correction 0.190803 Eh
Thermal correction to Energy 0.202882 Eh
Thermal correction to Enthalpy 0.203826 Eh
Thermal correction to Gibbs Free Energy 0.149529 Eh
Sum of electronic and zero-point Energies -363.369229 Eh
Sum of electronic and thermal Energies -363.357149 Eh
Sum of electronic and thermal Enthalpies -363.356205 Eh
Sum of electronic and thermal Free Energies -363.410502 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4545 1.2393 0.5064 2.7958

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.4971 -69.3820 -70.0793 8.2401 1.6788 -1.0323

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