GENERAL INFO

Title: 000294344
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190057
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H17BrN2O3
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: -852.941984132 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1632 -1.5683 0.7791 2.7832

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.1983 -112.3986 -123.2270 -12.3743 2.9528 -2.1244

JOB |

Energies

Energy Value Units
SCF Done: -852.941971366 Eh
Zero-point correction 0.279763 Eh
Thermal correction to Energy 0.300172 Eh
Thermal correction to Enthalpy 0.301116 Eh
Thermal correction to Gibbs Free Energy 0.229715 Eh
Sum of electronic and zero-point Energies -852.662208 Eh
Sum of electronic and thermal Energies -852.641800 Eh
Sum of electronic and thermal Enthalpies -852.640855 Eh
Sum of electronic and thermal Free Energies -852.712256 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1716 1.0937 1.3549 2.7835

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.5825 -112.9263 -121.7897 -9.5835 -7.0184 5.2710

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