GENERAL INFO

Title: 000292399
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181160
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H14Br2N2O
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: -828.541152951 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2926 0.0977 -1.1689 1.7454

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.1818 -127.1836 -147.5117 23.5511 7.8220 2.8743

JOB |

Energies

Energy Value Units
SCF Done: -828.541182605 Eh
Zero-point correction 0.262737 Eh
Thermal correction to Energy 0.281601 Eh
Thermal correction to Enthalpy 0.282545 Eh
Thermal correction to Gibbs Free Energy 0.213010 Eh
Sum of electronic and zero-point Energies -828.278446 Eh
Sum of electronic and thermal Energies -828.259582 Eh
Sum of electronic and thermal Enthalpies -828.258637 Eh
Sum of electronic and thermal Free Energies -828.328173 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2431 0.4890 -1.1232 1.7453

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.3837 -113.4983 -147.4072 2.2852 -6.7536 -8.1536

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