GENERAL INFO

Title: 000285391
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179333
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H13Br2NO4
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: -846.475486317 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8808 1.1350 -3.5271 4.6934

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.0762 -126.0546 -136.3915 16.7585 5.6493 -8.8541

JOB |

Energies

Energy Value Units
SCF Done: -846.475426293 Eh
Zero-point correction 0.233658 Eh
Thermal correction to Energy 0.253661 Eh
Thermal correction to Enthalpy 0.254605 Eh
Thermal correction to Gibbs Free Energy 0.180461 Eh
Sum of electronic and zero-point Energies -846.241768 Eh
Sum of electronic and thermal Energies -846.221765 Eh
Sum of electronic and thermal Enthalpies -846.220821 Eh
Sum of electronic and thermal Free Energies -846.294966 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7000 2.5139 -1.4229 4.6941

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.2345 -125.5110 -131.5812 8.8369 17.2506 0.6143

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