GENERAL INFO

Title: 000293244
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190707
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H8BrNO4
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: -753.886899296 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5628 0.4335 0.0432 3.5894

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.9147 -99.0758 -100.8765 -7.9090 -3.3503 -4.6378

JOB |

Energies

Energy Value Units
SCF Done: -753.886902640 Eh
Zero-point correction 0.163231 Eh
Thermal correction to Energy 0.178685 Eh
Thermal correction to Enthalpy 0.179629 Eh
Thermal correction to Gibbs Free Energy 0.117492 Eh
Sum of electronic and zero-point Energies -753.723671 Eh
Sum of electronic and thermal Energies -753.708217 Eh
Sum of electronic and thermal Enthalpies -753.707273 Eh
Sum of electronic and thermal Free Energies -753.769410 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5084 0.4744 -0.5918 3.5894

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.6729 -97.9477 -101.2397 -2.7706 -6.8994 -5.2338

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