GENERAL INFO

Title: 000280396
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176642
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H8BrNO4
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: -715.852334327 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8233 1.0893 -1.6421 5.2103

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.3875 -101.9872 -94.4239 2.4398 8.4172 0.9024

JOB |

Energies

Energy Value Units
SCF Done: -715.852262843 Eh
Zero-point correction 0.159711 Eh
Thermal correction to Energy 0.173833 Eh
Thermal correction to Enthalpy 0.174778 Eh
Thermal correction to Gibbs Free Energy 0.114144 Eh
Sum of electronic and zero-point Energies -715.692552 Eh
Sum of electronic and thermal Energies -715.678429 Eh
Sum of electronic and thermal Enthalpies -715.677485 Eh
Sum of electronic and thermal Free Energies -715.738119 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4516 2.0914 1.7189 5.2101

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.9262 -101.4908 -93.3615 -3.2673 6.3652 2.0052

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