GENERAL INFO

Title: 000222769
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132400
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H14BrNO
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: -722.384292003 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6326 1.4466 2.0687 3.0063

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.8642 -109.1086 -115.2099 -2.8767 1.3039 2.5014

JOB |

Energies

Energy Value Units
SCF Done: -722.384286908 Eh
Zero-point correction 0.249109 Eh
Thermal correction to Energy 0.265770 Eh
Thermal correction to Enthalpy 0.266714 Eh
Thermal correction to Gibbs Free Energy 0.200909 Eh
Sum of electronic and zero-point Energies -722.135178 Eh
Sum of electronic and thermal Energies -722.118517 Eh
Sum of electronic and thermal Enthalpies -722.117573 Eh
Sum of electronic and thermal Free Energies -722.183378 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5213 -1.3858 -2.1917 3.0064

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.5881 -110.1650 -114.8067 5.2636 1.7713 3.2587

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