GENERAL INFO

Title: 000075754
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47824
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 9 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: -437.375208583 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3352 1.7598 0.0005 1.7915

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.1801 -73.9257 -84.9864 -3.1475 -0.0019 0.0023

JOB |

Energies

Energy Value Units
SCF Done: -437.375215970 Eh
Zero-point correction 0.162335 Eh
Thermal correction to Energy 0.172439 Eh
Thermal correction to Enthalpy 0.173383 Eh
Thermal correction to Gibbs Free Energy 0.125954 Eh
Sum of electronic and zero-point Energies -437.212881 Eh
Sum of electronic and thermal Energies -437.202777 Eh
Sum of electronic and thermal Enthalpies -437.201833 Eh
Sum of electronic and thermal Free Energies -437.249262 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0728 1.4347 0.0005 1.7914

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.2262 -69.2860 -84.9865 -2.7801 -0.0004 0.0029

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