GENERAL INFO

Title: 000246035
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151966
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H8BrNO4
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: -715.977035708 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8017 4.4313 -0.0158 4.5033

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.1488 -106.5175 -97.4937 -3.9063 0.2833 0.1131

JOB |

Energies

Energy Value Units
SCF Done: -715.977043432 Eh
Zero-point correction 0.159711 Eh
Thermal correction to Energy 0.173307 Eh
Thermal correction to Enthalpy 0.174251 Eh
Thermal correction to Gibbs Free Energy 0.117962 Eh
Sum of electronic and zero-point Energies -715.817332 Eh
Sum of electronic and thermal Energies -715.803737 Eh
Sum of electronic and thermal Enthalpies -715.802793 Eh
Sum of electronic and thermal Free Energies -715.859081 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6207 4.2017 0.0001 4.5035

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.9558 -111.6204 -97.4972 4.8593 -0.0350 0.0076

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