GENERAL INFO

Title: 000077722
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55644
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 12 Br 1 N 1 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: -794.430684559 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5780 3.3591 -1.7920 3.8509

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.1375 -109.7029 -109.3477 -4.8478 -1.6637 5.3674

JOB |

Energies

Energy Value Units
SCF Done: -794.430688202 Eh
Zero-point correction 0.213871 Eh
Thermal correction to Energy 0.231449 Eh
Thermal correction to Enthalpy 0.232393 Eh
Thermal correction to Gibbs Free Energy 0.166421 Eh
Sum of electronic and zero-point Energies -794.216817 Eh
Sum of electronic and thermal Energies -794.199239 Eh
Sum of electronic and thermal Enthalpies -794.198295 Eh
Sum of electronic and thermal Free Energies -794.264267 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2140 -3.3205 1.5265 3.8509

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.9333 -114.9106 -109.0621 -2.0039 3.1267 6.0716

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