GENERAL INFO

Title: 000179700
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109947
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 14 Br 4 O 2
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: -821.034798933 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1536 -3.8521 -1.4441 4.1168

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.1736 -168.7509 -168.2648 -5.8436 12.9112 -1.1414

JOB |

Energies

Energy Value Units
SCF Done: -821.034839273 Eh
Zero-point correction 0.255619 Eh
Thermal correction to Energy 0.278926 Eh
Thermal correction to Enthalpy 0.279871 Eh
Thermal correction to Gibbs Free Energy 0.198708 Eh
Sum of electronic and zero-point Energies -820.779220 Eh
Sum of electronic and thermal Energies -820.755913 Eh
Sum of electronic and thermal Enthalpies -820.754969 Eh
Sum of electronic and thermal Free Energies -820.836131 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0703 -2.4104 -3.3370 4.1171

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.1909 -168.5529 -167.9243 -11.2825 7.1929 2.2988

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