GENERAL INFO

Title: 000273733
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170388
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H18BrNO5
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: -1063.45022575 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4020 1.4228 4.1028 4.3611

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.6129 -151.1699 -139.9525 11.7028 5.7456 -3.9882

JOB |

Energies

Energy Value Units
SCF Done: -1063.45019897 Eh
Zero-point correction 0.315009 Eh
Thermal correction to Energy 0.338956 Eh
Thermal correction to Enthalpy 0.339900 Eh
Thermal correction to Gibbs Free Energy 0.254979 Eh
Sum of electronic and zero-point Energies -1063.135190 Eh
Sum of electronic and thermal Energies -1063.111243 Eh
Sum of electronic and thermal Enthalpies -1063.110299 Eh
Sum of electronic and thermal Free Energies -1063.195220 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5197 2.2562 3.6962 4.3615

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.9874 -151.4173 -137.8609 10.7249 1.1168 -0.0034

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