GENERAL INFO

Title: 000092328
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60172
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 10 Br 4 O 4
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: -892.749242468 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5369 -1.0923 2.4200 4.4226

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.6464 -157.5175 -171.4547 -1.8796 -1.1324 2.7824

JOB |

Energies

Energy Value Units
SCF Done: -892.749174166 Eh
Zero-point correction 0.203225 Eh
Thermal correction to Energy 0.227964 Eh
Thermal correction to Enthalpy 0.228909 Eh
Thermal correction to Gibbs Free Energy 0.142023 Eh
Sum of electronic and zero-point Energies -892.545949 Eh
Sum of electronic and thermal Energies -892.521210 Eh
Sum of electronic and thermal Enthalpies -892.520266 Eh
Sum of electronic and thermal Free Energies -892.607152 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4218 -1.0161 2.6123 4.4232

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.1473 -157.9636 -171.2473 -1.6776 -6.2372 4.3503

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