GENERAL INFO

Title: 000279182
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175581
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H5BrNO5P
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: -1016.18395032 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2593 0.1602 1.7953 4.6250

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.2614 -91.4093 -103.8164 7.1471 -6.7558 -0.5395

JOB |

Energies

Energy Value Units
SCF Done: -1016.18389688 Eh
Zero-point correction 0.111922 Eh
Thermal correction to Energy 0.125968 Eh
Thermal correction to Enthalpy 0.126912 Eh
Thermal correction to Gibbs Free Energy 0.069730 Eh
Sum of electronic and zero-point Energies -1016.071975 Eh
Sum of electronic and thermal Energies -1016.057929 Eh
Sum of electronic and thermal Enthalpies -1016.056985 Eh
Sum of electronic and thermal Free Energies -1016.114167 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1858 0.6423 -1.8601 4.6253

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.1957 -89.6813 -104.0631 -7.0418 -8.0891 0.8750

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