GENERAL INFO

Title: 000286269
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178640
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H8BrNO4
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: -830.089187516 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2472 -2.2325 -1.5904 2.7522

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.9618 -123.1202 -117.4931 17.4561 3.4026 3.4582

JOB |

Energies

Energy Value Units
SCF Done: -830.089144093 Eh
Zero-point correction 0.174602 Eh
Thermal correction to Energy 0.191152 Eh
Thermal correction to Enthalpy 0.192096 Eh
Thermal correction to Gibbs Free Energy 0.127190 Eh
Sum of electronic and zero-point Energies -829.914542 Eh
Sum of electronic and thermal Energies -829.897992 Eh
Sum of electronic and thermal Enthalpies -829.897048 Eh
Sum of electronic and thermal Free Energies -829.961954 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6500 2.1402 -1.6034 2.7520

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.8369 -107.9818 -117.2971 26.6375 -4.0903 -5.0032

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