GENERAL INFO

Title: 000282508
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180776
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H17BrN2O
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: -778.928171810 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7827 0.7331 -1.4549 2.4150

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.8754 -125.6910 -122.6906 -1.3642 -1.4411 -1.4652

JOB |

Energies

Energy Value Units
SCF Done: -778.928193513 Eh
Zero-point correction 0.290831 Eh
Thermal correction to Energy 0.309000 Eh
Thermal correction to Enthalpy 0.309944 Eh
Thermal correction to Gibbs Free Energy 0.238563 Eh
Sum of electronic and zero-point Energies -778.637363 Eh
Sum of electronic and thermal Energies -778.619194 Eh
Sum of electronic and thermal Enthalpies -778.618250 Eh
Sum of electronic and thermal Free Energies -778.689631 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6189 -0.9869 -1.4955 2.4148

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.2070 -126.4010 -122.7075 1.0399 2.7853 1.2206

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