GENERAL INFO

Title: 000284461
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179921
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: -1016.18303179 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9765 3.0392 -1.7494 4.5997

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.8174 -94.6316 -103.7265 -2.8450 6.4018 2.8360

JOB |

Energies

Energy Value Units
SCF Done: -1016.18301686 Eh
Zero-point correction 0.111949 Eh
Thermal correction to Energy 0.125994 Eh
Thermal correction to Enthalpy 0.126938 Eh
Thermal correction to Gibbs Free Energy 0.069773 Eh
Sum of electronic and zero-point Energies -1016.071068 Eh
Sum of electronic and thermal Energies -1016.057023 Eh
Sum of electronic and thermal Enthalpies -1016.056078 Eh
Sum of electronic and thermal Free Energies -1016.113244 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9008 -3.0300 -1.8874 4.5998

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.3112 -95.4153 -104.0794 -4.9552 -7.6355 -2.9453

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