GENERAL INFO

Title: 000009374
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6106
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 9 Br 1 N 1 O 5 P 1
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: -1056.64439383 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9187 0.7892 -1.6074 3.4242

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.5104 -102.0554 -102.8456 6.6928 1.0879 7.9919

JOB |

Energies

Energy Value Units
SCF Done: -1056.64432109 Eh
Zero-point correction 0.160611 Eh
Thermal correction to Energy 0.178018 Eh
Thermal correction to Enthalpy 0.178962 Eh
Thermal correction to Gibbs Free Energy 0.111965 Eh
Sum of electronic and zero-point Energies -1056.483710 Eh
Sum of electronic and thermal Energies -1056.466304 Eh
Sum of electronic and thermal Enthalpies -1056.465359 Eh
Sum of electronic and thermal Free Energies -1056.532356 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1489 -1.9101 1.8586 3.4235

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.9022 -104.2510 -104.1628 0.1736 -6.0048 6.4405

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