GENERAL INFO

Title: 000016264
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10872
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 7 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: -321.972671964 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9816 1.7243 -0.3645 2.0174

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.6717 -59.5087 -67.2870 1.6207 0.5731 -1.8913

JOB |

Energies

Energy Value Units
SCF Done: -321.972701641 Eh
Zero-point correction 0.121059 Eh
Thermal correction to Energy 0.129382 Eh
Thermal correction to Enthalpy 0.130326 Eh
Thermal correction to Gibbs Free Energy 0.086142 Eh
Sum of electronic and zero-point Energies -321.851643 Eh
Sum of electronic and thermal Energies -321.843320 Eh
Sum of electronic and thermal Enthalpies -321.842376 Eh
Sum of electronic and thermal Free Energies -321.886560 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9847 -0.3616 -0.0164 2.0175

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.8226 -53.3168 -67.7630 -0.7674 0.4054 -0.1810

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