GENERAL INFO

Title: 000216357
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126916
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H17BrN2O
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: -816.922468248 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8733 -2.6328 -0.1542 6.4382

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.3756 -129.7834 -128.5164 -1.8651 -1.7126 -0.6614

JOB |

Energies

Energy Value Units
SCF Done: -816.922458441 Eh
Zero-point correction 0.292151 Eh
Thermal correction to Energy 0.312142 Eh
Thermal correction to Enthalpy 0.313086 Eh
Thermal correction to Gibbs Free Energy 0.242571 Eh
Sum of electronic and zero-point Energies -816.630308 Eh
Sum of electronic and thermal Energies -816.610316 Eh
Sum of electronic and thermal Enthalpies -816.609372 Eh
Sum of electronic and thermal Free Energies -816.679888 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9973 4.0544 -0.2061 6.4384

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.0216 -129.0566 -128.5214 -7.8622 2.0942 0.1834

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