GENERAL INFO

Title: 000101058
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81071
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: -892.769845595 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 -0.0015 2.5872 2.5872

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.9439 -162.7550 -151.8210 -0.0204 0.0006 -0.0028

JOB |

Energies

Energy Value Units
SCF Done: -892.769845598 Eh
Zero-point correction 0.204756 Eh
Thermal correction to Energy 0.227155 Eh
Thermal correction to Enthalpy 0.228099 Eh
Thermal correction to Gibbs Free Energy 0.147625 Eh
Sum of electronic and zero-point Energies -892.565089 Eh
Sum of electronic and thermal Energies -892.542691 Eh
Sum of electronic and thermal Enthalpies -892.541746 Eh
Sum of electronic and thermal Free Energies -892.622221 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.0004 2.5872 2.5872

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.9440 -162.7550 -150.2679 -0.0207 0.0000 -0.0060

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