GENERAL INFO

Title: 000256686
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162432
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: -715.978366530 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4552 -0.7347 -0.1160 0.8721

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.2377 -101.6972 -97.5103 11.8044 0.1394 -1.0726

JOB |

Energies

Energy Value Units
SCF Done: -715.978352504 Eh
Zero-point correction 0.161001 Eh
Thermal correction to Energy 0.174876 Eh
Thermal correction to Enthalpy 0.175820 Eh
Thermal correction to Gibbs Free Energy 0.117652 Eh
Sum of electronic and zero-point Energies -715.817351 Eh
Sum of electronic and thermal Energies -715.803476 Eh
Sum of electronic and thermal Enthalpies -715.802532 Eh
Sum of electronic and thermal Free Energies -715.860700 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2978 0.8195 0.0216 0.8722

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.7423 -105.4151 -97.4282 -8.4639 0.1493 0.0066

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