GENERAL INFO

Title: 000077595
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58666
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 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: -401.695094842 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8702 0.0197 0.0001 2.8702

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.2886 -70.5045 -80.0942 0.0454 0.0000 -0.0045

JOB |

Energies

Energy Value Units
SCF Done: -401.695095419 Eh
Zero-point correction 0.198793 Eh
Thermal correction to Energy 0.210422 Eh
Thermal correction to Enthalpy 0.211366 Eh
Thermal correction to Gibbs Free Energy 0.160528 Eh
Sum of electronic and zero-point Energies -401.496303 Eh
Sum of electronic and thermal Energies -401.484674 Eh
Sum of electronic and thermal Enthalpies -401.483729 Eh
Sum of electronic and thermal Free Energies -401.534568 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8702 0.0082 0.0000 2.8702

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.7002 -70.5043 -80.0943 -0.0152 0.0000 0.0000

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