GENERAL INFO

Title: 000186248
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110595
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 18 Br 2 O 8
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: -1171.37140701 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2798 0.6471 0.8769 3.4562

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.9075 -163.4436 -172.2463 7.0835 1.3816 -14.8823

JOB |

Energies

Energy Value Units
SCF Done: -1171.37137266 Eh
Zero-point correction 0.307863 Eh
Thermal correction to Energy 0.334874 Eh
Thermal correction to Enthalpy 0.335818 Eh
Thermal correction to Gibbs Free Energy 0.245966 Eh
Sum of electronic and zero-point Energies -1171.063510 Eh
Sum of electronic and thermal Energies -1171.036499 Eh
Sum of electronic and thermal Enthalpies -1171.035555 Eh
Sum of electronic and thermal Free Energies -1171.125406 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8075 -2.9325 0.2783 3.4560

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.2777 -156.0301 -153.6973 28.4435 -1.6687 6.7856

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