GENERAL INFO

Title: 000257180
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161997
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H18BrN3O3
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: -832.255488556 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3044 -1.3972 1.8940 2.6909

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.4757 -123.8692 -123.3902 -2.6979 -10.1367 -0.2114

JOB |

Energies

Energy Value Units
SCF Done: -832.255488969 Eh
Zero-point correction 0.289286 Eh
Thermal correction to Energy 0.309290 Eh
Thermal correction to Enthalpy 0.310234 Eh
Thermal correction to Gibbs Free Energy 0.237593 Eh
Sum of electronic and zero-point Energies -831.966203 Eh
Sum of electronic and thermal Energies -831.946199 Eh
Sum of electronic and thermal Enthalpies -831.945255 Eh
Sum of electronic and thermal Free Energies -832.017896 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2110 1.4595 1.9090 2.6909

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.6884 -123.3415 -121.7095 -3.7696 7.6747 -1.8113

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