GENERAL INFO

Title: 000274974
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169587
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H11Br2N
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: -734.946565649 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3918 1.5677 -0.0808 2.0980

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.1213 -121.9782 -142.3538 -4.8247 0.2379 -1.1067

JOB |

Energies

Energy Value Units
SCF Done: -734.946690376 Eh
Zero-point correction 0.224856 Eh
Thermal correction to Energy 0.241922 Eh
Thermal correction to Enthalpy 0.242866 Eh
Thermal correction to Gibbs Free Energy 0.176254 Eh
Sum of electronic and zero-point Energies -734.721834 Eh
Sum of electronic and thermal Energies -734.704768 Eh
Sum of electronic and thermal Enthalpies -734.703824 Eh
Sum of electronic and thermal Free Energies -734.770437 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2291 -1.7003 0.0020 2.0980

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.6427 -119.8906 -142.4167 -7.5945 -0.0031 0.0340

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