GENERAL INFO

Title: 000186777
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112216
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 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: -476.634692182 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2756 -2.5586 -1.6583 3.0614

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.3063 -87.0977 -90.4842 3.1714 2.4919 -7.3287

JOB |

Energies

Energy Value Units
SCF Done: -476.634689472 Eh
Zero-point correction 0.190550 Eh
Thermal correction to Energy 0.202109 Eh
Thermal correction to Enthalpy 0.203053 Eh
Thermal correction to Gibbs Free Energy 0.151352 Eh
Sum of electronic and zero-point Energies -476.444140 Eh
Sum of electronic and thermal Energies -476.432581 Eh
Sum of electronic and thermal Enthalpies -476.431636 Eh
Sum of electronic and thermal Free Energies -476.483337 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6328 0.8831 1.2884 3.0613

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.2695 -73.6139 -87.9955 0.6275 -6.3134 0.6107

Report data Creative Commons License
This HTML file Creative Commons License