GENERAL INFO

Title: 000159086
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96662
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 12 Br 2 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: -867.268004180 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4139 2.7524 1.8063 4.7427

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.4265 -135.9813 -131.1332 15.5647 4.6872 2.0222

JOB |

Energies

Energy Value Units
SCF Done: -867.268014645 Eh
Zero-point correction 0.228558 Eh
Thermal correction to Energy 0.248377 Eh
Thermal correction to Enthalpy 0.249321 Eh
Thermal correction to Gibbs Free Energy 0.177114 Eh
Sum of electronic and zero-point Energies -867.039457 Eh
Sum of electronic and thermal Energies -867.019638 Eh
Sum of electronic and thermal Enthalpies -867.018693 Eh
Sum of electronic and thermal Free Energies -867.090901 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4008 1.3520 -1.1400 4.7429

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.8103 -125.6892 -128.7855 -10.6914 3.8392 -6.9314

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