GENERAL INFO

Title: 000125268
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76883
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 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: -999.781822743 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5341 0.9192 -0.5752 1.2087

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.6040 -135.2480 -141.3585 -6.8585 6.3878 -8.3822

JOB |

Energies

Energy Value Units
SCF Done: -999.781888248 Eh
Zero-point correction 0.225402 Eh
Thermal correction to Energy 0.245208 Eh
Thermal correction to Enthalpy 0.246153 Eh
Thermal correction to Gibbs Free Energy 0.171406 Eh
Sum of electronic and zero-point Energies -999.556486 Eh
Sum of electronic and thermal Energies -999.536680 Eh
Sum of electronic and thermal Enthalpies -999.535736 Eh
Sum of electronic and thermal Free Energies -999.610482 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6321 -1.0307 0.0132 1.2092

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.6213 -131.1563 -147.2289 -4.0337 -0.4295 0.5987

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