GENERAL INFO

Title: 000012503
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12725
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: -362.448472630 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9155 -0.0617 1.6017 2.4977

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.3082 -64.3601 -72.4125 -0.2852 9.4305 0.1041

JOB |

Energies

Energy Value Units
SCF Done: -362.448495310 Eh
Zero-point correction 0.173049 Eh
Thermal correction to Energy 0.182178 Eh
Thermal correction to Enthalpy 0.183123 Eh
Thermal correction to Gibbs Free Energy 0.136492 Eh
Sum of electronic and zero-point Energies -362.275447 Eh
Sum of electronic and thermal Energies -362.266317 Eh
Sum of electronic and thermal Enthalpies -362.265373 Eh
Sum of electronic and thermal Free Energies -362.312003 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0744 -0.0964 1.3883 2.4980

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.3233 -64.3656 -70.1480 -0.3289 6.1416 0.2094

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