GENERAL INFO

Title: 000278276
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/192461
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H12BrNO6
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: -1172.91796055 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1014 -1.9648 -0.5042 2.0310

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.5107 -162.6871 -143.3722 14.7276 1.5037 -4.6782

JOB |

Energies

Energy Value Units
SCF Done: -1172.91797738 Eh
Zero-point correction 0.256302 Eh
Thermal correction to Energy 0.279209 Eh
Thermal correction to Enthalpy 0.280153 Eh
Thermal correction to Gibbs Free Energy 0.200309 Eh
Sum of electronic and zero-point Energies -1172.661675 Eh
Sum of electronic and thermal Energies -1172.638768 Eh
Sum of electronic and thermal Enthalpies -1172.637824 Eh
Sum of electronic and thermal Free Energies -1172.717669 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2240 -1.8926 -0.6999 2.0303

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.9816 -155.6999 -146.3240 -19.4765 -7.1500 -7.4943

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