GENERAL INFO

Title: 000285852
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179010
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H16BrNO4
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: -834.849710567 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5573 2.0524 2.8674 5.0089

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.4259 -111.5487 -119.0091 5.2903 -2.1556 3.0889

JOB |

Energies

Energy Value Units
SCF Done: -834.849700625 Eh
Zero-point correction 0.265015 Eh
Thermal correction to Energy 0.285398 Eh
Thermal correction to Enthalpy 0.286342 Eh
Thermal correction to Gibbs Free Energy 0.211088 Eh
Sum of electronic and zero-point Energies -834.584686 Eh
Sum of electronic and thermal Energies -834.564302 Eh
Sum of electronic and thermal Enthalpies -834.563358 Eh
Sum of electronic and thermal Free Energies -834.638613 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2257 2.3865 -2.9977 5.0087

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.5534 -110.7258 -118.4605 -3.3227 -1.4379 -4.9607

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