GENERAL INFO

Title: 000269747
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174227
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H15BrN2O4
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: -926.993432166 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4255 -4.9922 2.7265 5.7041

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.5905 -106.3799 -129.2389 11.2754 -0.5960 -2.7931

JOB |

Energies

Energy Value Units
SCF Done: -926.993379383 Eh
Zero-point correction 0.263848 Eh
Thermal correction to Energy 0.284798 Eh
Thermal correction to Enthalpy 0.285742 Eh
Thermal correction to Gibbs Free Energy 0.210026 Eh
Sum of electronic and zero-point Energies -926.729532 Eh
Sum of electronic and thermal Energies -926.708581 Eh
Sum of electronic and thermal Enthalpies -926.707637 Eh
Sum of electronic and thermal Free Energies -926.783353 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0833 -5.1361 -2.2318 5.7038

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.3035 -100.5485 -130.7179 -4.8145 1.9941 -1.2137

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