GENERAL INFO

Title: 000266469
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165867
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H13BrN2O
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: -586.251952613 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0812 1.7076 -0.6992 1.8470

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.4735 -89.4620 -96.3142 -5.6297 -4.7666 -4.3524

JOB |

Energies

Energy Value Units
SCF Done: -586.251906053 Eh
Zero-point correction 0.215075 Eh
Thermal correction to Energy 0.229893 Eh
Thermal correction to Enthalpy 0.230837 Eh
Thermal correction to Gibbs Free Energy 0.168242 Eh
Sum of electronic and zero-point Energies -586.036831 Eh
Sum of electronic and thermal Energies -586.022013 Eh
Sum of electronic and thermal Enthalpies -586.021069 Eh
Sum of electronic and thermal Free Energies -586.083664 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0881 -1.5696 0.9694 1.8469

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.5061 -90.0052 -94.4461 8.8170 3.3161 -4.4579

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