GENERAL INFO

Title: 000063898
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40338
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 15 Br 2 N 3 O 1
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: -769.641772276 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2176 -1.9160 0.2806 4.6409

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.2600 -138.8917 -131.4587 7.0941 -1.8724 3.6843

JOB |

Energies

Energy Value Units
SCF Done: -769.641753038 Eh
Zero-point correction 0.259549 Eh
Thermal correction to Energy 0.279116 Eh
Thermal correction to Enthalpy 0.280060 Eh
Thermal correction to Gibbs Free Energy 0.208011 Eh
Sum of electronic and zero-point Energies -769.382204 Eh
Sum of electronic and thermal Energies -769.362637 Eh
Sum of electronic and thermal Enthalpies -769.361693 Eh
Sum of electronic and thermal Free Energies -769.433742 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2844 1.6816 0.5949 4.6409

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.9008 -139.1847 -132.1362 7.3606 2.8772 -4.4550

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