GENERAL INFO

Title: 000230109
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141090
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H10BrNO4
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: -1021.59283849 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2554 4.2713 0.0014 4.8302

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.9430 -148.2514 -144.3978 9.8456 0.0044 0.0027

JOB |

Energies

Energy Value Units
SCF Done: -1021.59284191 Eh
Zero-point correction 0.228779 Eh
Thermal correction to Energy 0.248430 Eh
Thermal correction to Enthalpy 0.249374 Eh
Thermal correction to Gibbs Free Energy 0.177815 Eh
Sum of electronic and zero-point Energies -1021.364063 Eh
Sum of electronic and thermal Energies -1021.344412 Eh
Sum of electronic and thermal Enthalpies -1021.343468 Eh
Sum of electronic and thermal Free Energies -1021.415026 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1499 4.3254 0.0000 4.8302

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.2407 -152.0978 -144.3980 11.0557 -0.0003 0.0017

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