GENERAL INFO

Title: 000096767
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64013
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 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: -551.554429973 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9114 1.4616 0.0000 2.4062

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.8837 -84.6466 -103.1328 6.4639 0.0000 -0.0002

JOB |

Energies

Energy Value Units
SCF Done: -551.554394837 Eh
Zero-point correction 0.181297 Eh
Thermal correction to Energy 0.192452 Eh
Thermal correction to Enthalpy 0.193396 Eh
Thermal correction to Gibbs Free Energy 0.143042 Eh
Sum of electronic and zero-point Energies -551.373097 Eh
Sum of electronic and thermal Energies -551.361943 Eh
Sum of electronic and thermal Enthalpies -551.360998 Eh
Sum of electronic and thermal Free Energies -551.411353 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2302 0.9035 0.0000 2.4063

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.3827 -81.3110 -103.1309 -2.8222 0.0000 0.0002

Report data Creative Commons License
This HTML file Creative Commons License