GENERAL INFO

Title: 000136770
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69319
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 14 Br 1 N 1 O 2
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: -721.482565545 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3608 0.0964 0.5763 4.3997

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.7319 -119.3767 -110.3569 2.1828 17.9545 -0.2761

JOB |

Energies

Energy Value Units
SCF Done: -721.482564681 Eh
Zero-point correction 0.243564 Eh
Thermal correction to Energy 0.260008 Eh
Thermal correction to Enthalpy 0.260952 Eh
Thermal correction to Gibbs Free Energy 0.195293 Eh
Sum of electronic and zero-point Energies -721.239001 Eh
Sum of electronic and thermal Energies -721.222557 Eh
Sum of electronic and thermal Enthalpies -721.221612 Eh
Sum of electronic and thermal Free Energies -721.287272 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3948 0.0609 0.2025 4.3999

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.2163 -118.9233 -107.7055 4.9170 16.1429 2.1147

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