GENERAL INFO

Title: 000093010
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/59603
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 12 Br 2
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: -566.698758567 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0237 4.8632 0.0142 4.8633

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.8957 -121.7021 -100.4055 0.0249 3.5095 -0.0400

JOB |

Energies

Energy Value Units
SCF Done: -566.698738806 Eh
Zero-point correction 0.214353 Eh
Thermal correction to Energy 0.229180 Eh
Thermal correction to Enthalpy 0.230125 Eh
Thermal correction to Gibbs Free Energy 0.168430 Eh
Sum of electronic and zero-point Energies -566.484385 Eh
Sum of electronic and thermal Energies -566.469558 Eh
Sum of electronic and thermal Enthalpies -566.468614 Eh
Sum of electronic and thermal Free Energies -566.530308 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0025 4.8640 0.0008 4.8640

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.3815 -111.1099 -99.9195 0.0007 2.4538 -0.0080

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