GENERAL INFO

Title: 000278524
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176953
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H14Br4O4
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: -895.211473482 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1133 -0.7124 -1.8592 2.2812

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.6946 -160.4713 -161.8499 12.3506 6.2946 -5.6967

JOB |

Energies

Energy Value Units
SCF Done: -895.211452424 Eh
Zero-point correction 0.251003 Eh
Thermal correction to Energy 0.276453 Eh
Thermal correction to Enthalpy 0.277397 Eh
Thermal correction to Gibbs Free Energy 0.190046 Eh
Sum of electronic and zero-point Energies -894.960449 Eh
Sum of electronic and thermal Energies -894.935000 Eh
Sum of electronic and thermal Enthalpies -894.934055 Eh
Sum of electronic and thermal Free Energies -895.021406 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1839 -0.2280 -1.9378 2.2823

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.5972 -157.4393 -163.9459 11.1634 9.4294 -4.5412

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