GENERAL INFO

Title: 000284860
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179580
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H7BrNO5P
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: -1055.43755559 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2352 -2.6842 0.9790 3.1128

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.4079 -95.7015 -108.7023 16.5258 8.9419 -1.2859

JOB |

Energies

Energy Value Units
SCF Done: -1055.43760721 Eh
Zero-point correction 0.138653 Eh
Thermal correction to Energy 0.154708 Eh
Thermal correction to Enthalpy 0.155652 Eh
Thermal correction to Gibbs Free Energy 0.093307 Eh
Sum of electronic and zero-point Energies -1055.298954 Eh
Sum of electronic and thermal Energies -1055.282899 Eh
Sum of electronic and thermal Enthalpies -1055.281955 Eh
Sum of electronic and thermal Free Energies -1055.344301 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8072 -2.3391 0.9738 3.1122

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.5319 -90.1266 -108.7893 14.3585 8.2955 0.9971

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