GENERAL INFO

Title: 000233587
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138629
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H18BrNO2
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: -723.799633407 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1367 -0.1628 1.8399 3.6401

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.9928 -107.2487 -110.8837 3.6165 3.7876 6.8040

JOB |

Energies

Energy Value Units
SCF Done: -723.799626041 Eh
Zero-point correction 0.287620 Eh
Thermal correction to Energy 0.304446 Eh
Thermal correction to Enthalpy 0.305390 Eh
Thermal correction to Gibbs Free Energy 0.240501 Eh
Sum of electronic and zero-point Energies -723.512006 Eh
Sum of electronic and thermal Energies -723.495180 Eh
Sum of electronic and thermal Enthalpies -723.494236 Eh
Sum of electronic and thermal Free Energies -723.559125 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0959 0.1179 -1.9115 3.6404

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.3856 -104.8064 -113.1378 -1.6932 -1.4449 6.3797

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