GENERAL INFO

Title: 000012768
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10564
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 15 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: -364.848598237 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3106 0.0005 0.0005 3.3106

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.0484 -70.2864 -70.2948 0.0043 0.0015 0.0008

JOB |

Energies

Energy Value Units
SCF Done: -364.848568763 Eh
Zero-point correction 0.219403 Eh
Thermal correction to Energy 0.229558 Eh
Thermal correction to Enthalpy 0.230502 Eh
Thermal correction to Gibbs Free Energy 0.182916 Eh
Sum of electronic and zero-point Energies -364.629166 Eh
Sum of electronic and thermal Energies -364.619011 Eh
Sum of electronic and thermal Enthalpies -364.618067 Eh
Sum of electronic and thermal Free Energies -364.665653 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3106 -0.0001 -0.0004 3.3106

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.5926 -70.2868 -70.2945 -0.0027 -0.0004 0.0009

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