GENERAL INFO

Title: 000296673
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189596
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H14Br2O
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: -719.149538252 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8481 -3.5481 3.3160 4.9299

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.8230 -126.7558 -142.4959 4.0998 1.5479 -6.9354

JOB |

Energies

Energy Value Units
SCF Done: -719.149556870 Eh
Zero-point correction 0.251908 Eh
Thermal correction to Energy 0.269783 Eh
Thermal correction to Enthalpy 0.270727 Eh
Thermal correction to Gibbs Free Energy 0.201403 Eh
Sum of electronic and zero-point Energies -718.897649 Eh
Sum of electronic and thermal Energies -718.879774 Eh
Sum of electronic and thermal Enthalpies -718.878830 Eh
Sum of electronic and thermal Free Energies -718.948154 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9847 0.5916 4.7942 4.9299

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.5026 -143.5446 -123.0851 4.8008 -3.0249 -5.3690

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