GENERAL INFO

Title: 000234262
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/136059
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H18BrNO2
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: -876.079720087 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3877 0.2854 2.4867 3.4592

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.8814 -128.9705 -129.1257 -2.3530 8.7073 1.9657

JOB |

Energies

Energy Value Units
SCF Done: -876.079693449 Eh
Zero-point correction 0.307929 Eh
Thermal correction to Energy 0.329146 Eh
Thermal correction to Enthalpy 0.330090 Eh
Thermal correction to Gibbs Free Energy 0.253973 Eh
Sum of electronic and zero-point Energies -875.771764 Eh
Sum of electronic and thermal Energies -875.750548 Eh
Sum of electronic and thermal Enthalpies -875.749603 Eh
Sum of electronic and thermal Free Energies -875.825720 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4855 -0.5503 2.3424 3.4594

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.1175 -128.4582 -128.6177 -2.2364 -5.8642 -2.2218

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