GENERAL INFO

Title: 000259182
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160457
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H16Br2N2O
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: -867.760683431 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6192 3.5576 1.0567 4.0491

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.2751 -140.1944 -150.7140 -4.9407 -1.0700 2.0540

JOB |

Energies

Energy Value Units
SCF Done: -867.760654647 Eh
Zero-point correction 0.289801 Eh
Thermal correction to Energy 0.310604 Eh
Thermal correction to Enthalpy 0.311548 Eh
Thermal correction to Gibbs Free Energy 0.235793 Eh
Sum of electronic and zero-point Energies -867.470853 Eh
Sum of electronic and thermal Energies -867.450051 Eh
Sum of electronic and thermal Enthalpies -867.449106 Eh
Sum of electronic and thermal Free Energies -867.524861 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8660 -3.5697 -0.4189 4.0497

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.6980 -137.8042 -150.9985 8.4214 2.2217 0.0389

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