GENERAL INFO

Title: 000133516
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68314
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 14 Br 1 N 3 O 4
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: -904.989325342 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.3521 1.8050 1.5428 9.6489

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.4270 -130.2936 -120.7733 -13.1380 -7.0929 -3.0270

JOB |

Energies

Energy Value Units
SCF Done: -904.989261979 Eh
Zero-point correction 0.250058 Eh
Thermal correction to Energy 0.268110 Eh
Thermal correction to Enthalpy 0.269055 Eh
Thermal correction to Gibbs Free Energy 0.203001 Eh
Sum of electronic and zero-point Energies -904.739204 Eh
Sum of electronic and thermal Energies -904.721152 Eh
Sum of electronic and thermal Enthalpies -904.720207 Eh
Sum of electronic and thermal Free Energies -904.786261 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.0536 -6.4350 1.3903 9.6486

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.1777 -119.5339 -121.7115 -13.7284 9.5287 -0.0840

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