GENERAL INFO

Title: 000275301
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/192079
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H13Br2NO4
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: -960.602160524 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1107 0.8853 2.3275 3.9846

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.1140 -137.6159 -148.3929 16.0873 -4.5621 1.8758

JOB |

Energies

Energy Value Units
SCF Done: -960.602142437 Eh
Zero-point correction 0.249449 Eh
Thermal correction to Energy 0.271718 Eh
Thermal correction to Enthalpy 0.272662 Eh
Thermal correction to Gibbs Free Energy 0.191337 Eh
Sum of electronic and zero-point Energies -960.352693 Eh
Sum of electronic and thermal Energies -960.330424 Eh
Sum of electronic and thermal Enthalpies -960.329480 Eh
Sum of electronic and thermal Free Energies -960.410805 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0850 1.2802 2.1736 3.9851

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.9367 -146.4326 -138.9154 13.4710 -8.7797 -4.3660

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