GENERAL INFO

Title: 000165421
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103826
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 11 Br 1 N 2 O 5
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: -847.558535154 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4937 -1.3731 2.3202 4.4130

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.0178 -115.8229 -108.7030 -5.3100 3.2805 -4.0538

JOB |

Energies

Energy Value Units
SCF Done: -847.558602024 Eh
Zero-point correction 0.204576 Eh
Thermal correction to Energy 0.221072 Eh
Thermal correction to Enthalpy 0.222016 Eh
Thermal correction to Gibbs Free Energy 0.157843 Eh
Sum of electronic and zero-point Energies -847.354026 Eh
Sum of electronic and thermal Energies -847.337530 Eh
Sum of electronic and thermal Enthalpies -847.336586 Eh
Sum of electronic and thermal Free Energies -847.400759 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9784 -1.7237 -0.8219 4.4130

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.2333 -113.5695 -115.0431 7.9906 0.7505 3.6364

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