GENERAL INFO

Title: 000267208
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165328
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H17BrNO4P
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: -1366.92032403 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4279 2.6658 -4.6922 5.4135

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.4633 -158.3039 -165.0776 0.1056 4.0292 4.4924

JOB |

Energies

Energy Value Units
SCF Done: -1366.92027470 Eh
Zero-point correction 0.306197 Eh
Thermal correction to Energy 0.330573 Eh
Thermal correction to Enthalpy 0.331517 Eh
Thermal correction to Gibbs Free Energy 0.247544 Eh
Sum of electronic and zero-point Energies -1366.614078 Eh
Sum of electronic and thermal Energies -1366.589702 Eh
Sum of electronic and thermal Enthalpies -1366.588757 Eh
Sum of electronic and thermal Free Energies -1366.672731 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4433 3.6299 3.9911 5.4131

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.4796 -165.2590 -162.6193 -3.9626 4.2995 -8.6173

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