GENERAL INFO

Title: 000271555
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171956
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H18BrNO2
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: -799.977069895 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5095 0.5737 0.5439 1.7040

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.4290 -110.2883 -120.8891 -8.3784 2.4260 1.9568

JOB |

Energies

Energy Value Units
SCF Done: -799.977100943 Eh
Zero-point correction 0.296962 Eh
Thermal correction to Energy 0.317279 Eh
Thermal correction to Enthalpy 0.318223 Eh
Thermal correction to Gibbs Free Energy 0.246169 Eh
Sum of electronic and zero-point Energies -799.680139 Eh
Sum of electronic and thermal Energies -799.659822 Eh
Sum of electronic and thermal Enthalpies -799.658878 Eh
Sum of electronic and thermal Free Energies -799.730932 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5796 0.6392 -0.0064 1.7041

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.3650 -110.3487 -119.3284 8.1110 2.7171 2.4325

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