GENERAL INFO

Title: 000179267
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110214
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 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: -943.057571163 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7959 1.4060 -2.1779 5.4517

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.6676 -115.1021 -126.0358 -5.2837 5.9160 5.6330

JOB |

Energies

Energy Value Units
SCF Done: -943.057575558 Eh
Zero-point correction 0.256142 Eh
Thermal correction to Energy 0.275351 Eh
Thermal correction to Enthalpy 0.276295 Eh
Thermal correction to Gibbs Free Energy 0.206393 Eh
Sum of electronic and zero-point Energies -942.801433 Eh
Sum of electronic and thermal Energies -942.782225 Eh
Sum of electronic and thermal Enthalpies -942.781281 Eh
Sum of electronic and thermal Free Energies -942.851183 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1262 0.6500 -1.7364 5.4511

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.4900 -120.1789 -127.9023 -9.9944 -6.6748 -7.5431

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