GENERAL INFO

Title: 000007721
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4159
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 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: -323.203133500 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8621 0.0002 1.6710 3.3142

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.3920 -57.7273 -66.1981 -0.0001 7.4539 -0.0004

JOB |

Energies

Energy Value Units
SCF Done: -323.203140439 Eh
Zero-point correction 0.143932 Eh
Thermal correction to Energy 0.153044 Eh
Thermal correction to Enthalpy 0.153988 Eh
Thermal correction to Gibbs Free Energy 0.107259 Eh
Sum of electronic and zero-point Energies -323.059208 Eh
Sum of electronic and thermal Energies -323.050097 Eh
Sum of electronic and thermal Enthalpies -323.049153 Eh
Sum of electronic and thermal Free Energies -323.095882 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0556 -0.0001 1.2836 3.3143

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.6518 -57.7270 -63.8240 -0.0006 -5.2407 0.0000

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