GENERAL INFO

Title: 000288751
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183915
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H17BrN2O
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: -664.693343963 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5895 0.8682 2.0515 5.1015

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.2273 -101.9808 -110.4796 0.4565 8.7285 0.4020

JOB |

Energies

Energy Value Units
SCF Done: -664.693372086 Eh
Zero-point correction 0.271363 Eh
Thermal correction to Energy 0.286838 Eh
Thermal correction to Enthalpy 0.287782 Eh
Thermal correction to Gibbs Free Energy 0.228455 Eh
Sum of electronic and zero-point Energies -664.422009 Eh
Sum of electronic and thermal Energies -664.406534 Eh
Sum of electronic and thermal Enthalpies -664.405590 Eh
Sum of electronic and thermal Free Energies -664.464917 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1980 -1.6981 2.3485 5.1012

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.9492 -104.5016 -105.9135 -6.3336 8.7927 3.0876

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