GENERAL INFO

Title: 000263109
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167903
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H11Br3
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: -579.451712437 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0275 2.8801 0.2532 2.8914

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.6264 -134.4875 -117.5711 0.2780 -2.8446 -0.7187

JOB |

Energies

Energy Value Units
SCF Done: -579.451668970 Eh
Zero-point correction 0.203264 Eh
Thermal correction to Energy 0.219699 Eh
Thermal correction to Enthalpy 0.220643 Eh
Thermal correction to Gibbs Free Energy 0.155192 Eh
Sum of electronic and zero-point Energies -579.248405 Eh
Sum of electronic and thermal Energies -579.231970 Eh
Sum of electronic and thermal Enthalpies -579.231026 Eh
Sum of electronic and thermal Free Energies -579.296477 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1319 2.6020 -0.5568 2.8916

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.7593 -126.4372 -117.6160 2.9574 -3.1491 0.3316

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