GENERAL INFO

Title: 000178461
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104593
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 14 Br 2 N 2 O 3
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: -788.524672732 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7090 -0.9498 0.0654 1.9563

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.3203 -133.8833 -124.4407 -11.3271 -3.8147 2.9238

JOB |

Energies

Energy Value Units
SCF Done: -788.524684835 Eh
Zero-point correction 0.236597 Eh
Thermal correction to Energy 0.257141 Eh
Thermal correction to Enthalpy 0.258085 Eh
Thermal correction to Gibbs Free Energy 0.183214 Eh
Sum of electronic and zero-point Energies -788.288088 Eh
Sum of electronic and thermal Energies -788.267544 Eh
Sum of electronic and thermal Enthalpies -788.266599 Eh
Sum of electronic and thermal Free Energies -788.341470 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7161 0.9363 0.0831 1.9567

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.1552 -132.1866 -125.4558 10.8840 -2.0241 2.3627

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