GENERAL INFO

Title: 000288855
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183810
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H10BrClO2
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: -1238.50405255 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2898 -5.5976 -0.1043 6.4936

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.6845 -130.4961 -132.4056 -0.7875 4.5014 -3.7890

JOB |

Energies

Energy Value Units
SCF Done: -1238.50397200 Eh
Zero-point correction 0.211501 Eh
Thermal correction to Energy 0.228743 Eh
Thermal correction to Enthalpy 0.229687 Eh
Thermal correction to Gibbs Free Energy 0.164102 Eh
Sum of electronic and zero-point Energies -1238.292471 Eh
Sum of electronic and thermal Energies -1238.275229 Eh
Sum of electronic and thermal Enthalpies -1238.274285 Eh
Sum of electronic and thermal Free Energies -1238.339870 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5628 -5.9526 -0.4091 6.4938

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.5733 -122.0280 -132.8349 -3.9309 3.9478 -3.9653

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