GENERAL INFO

Title: 000224483
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130981
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H14BrNO2
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: -645.334726616 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4959 1.2931 -3.7044 5.2551

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.9524 -104.4407 -102.8975 -0.8777 -0.7288 5.5751

JOB |

Energies

Energy Value Units
SCF Done: -645.334824637 Eh
Zero-point correction 0.230391 Eh
Thermal correction to Energy 0.246023 Eh
Thermal correction to Enthalpy 0.246968 Eh
Thermal correction to Gibbs Free Energy 0.185523 Eh
Sum of electronic and zero-point Energies -645.104433 Eh
Sum of electronic and thermal Energies -645.088801 Eh
Sum of electronic and thermal Enthalpies -645.087857 Eh
Sum of electronic and thermal Free Energies -645.149302 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1217 4.7839 -0.4720 5.2545

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.8486 -98.9764 -97.9862 -6.9545 -5.1326 -1.7290

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