GENERAL INFO

Title: 000258630
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160904
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H14BrN2O3P
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: -1344.64206117 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0019 -0.9830 0.6689 1.1890

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.5120 -166.9542 -153.0542 -0.0068 -0.0452 -7.9502

JOB |

Energies

Energy Value Units
SCF Done: -1344.64209039 Eh
Zero-point correction 0.274048 Eh
Thermal correction to Energy 0.295227 Eh
Thermal correction to Enthalpy 0.296171 Eh
Thermal correction to Gibbs Free Energy 0.218289 Eh
Sum of electronic and zero-point Energies -1344.368042 Eh
Sum of electronic and thermal Energies -1344.346864 Eh
Sum of electronic and thermal Enthalpies -1344.345919 Eh
Sum of electronic and thermal Free Energies -1344.423801 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0429 -0.0068 -0.5724 1.1897

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.9722 -130.5142 -154.6451 0.2071 -8.7037 0.0371

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