GENERAL INFO

Title: 000238908
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145154
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H20BrN2O2P
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: -1158.82431381 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6490 -0.5207 -3.3252 3.7479

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.3052 -126.9631 -138.6927 8.4792 1.0317 -0.3328

JOB |

Energies

Energy Value Units
SCF Done: -1158.82431174 Eh
Zero-point correction 0.315981 Eh
Thermal correction to Energy 0.338685 Eh
Thermal correction to Enthalpy 0.339629 Eh
Thermal correction to Gibbs Free Energy 0.257939 Eh
Sum of electronic and zero-point Energies -1158.508331 Eh
Sum of electronic and thermal Energies -1158.485627 Eh
Sum of electronic and thermal Enthalpies -1158.484683 Eh
Sum of electronic and thermal Free Energies -1158.566373 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5947 1.4653 2.2734 3.7480

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.2899 -125.9100 -134.5311 -3.7383 5.0111 -4.1480

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