GENERAL INFO

Title: 000285582
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179170
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: -715.842688651 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2083 2.1384 -2.0772 6.0012

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.4184 -93.1689 -94.4747 -8.9346 -1.9631 -1.1801

JOB |

Energies

Energy Value Units
SCF Done: -715.842691315 Eh
Zero-point correction 0.158909 Eh
Thermal correction to Energy 0.173568 Eh
Thermal correction to Enthalpy 0.174512 Eh
Thermal correction to Gibbs Free Energy 0.113822 Eh
Sum of electronic and zero-point Energies -715.683783 Eh
Sum of electronic and thermal Energies -715.669124 Eh
Sum of electronic and thermal Enthalpies -715.668180 Eh
Sum of electronic and thermal Free Energies -715.728869 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3531 1.3926 2.3283 6.0013

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.4082 -92.8468 -93.5039 10.5526 1.1908 1.8052

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