GENERAL INFO

Title: 000068760
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43256
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 15 Br 1 N 4 O 2
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: -886.088985684 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5037 -0.8273 -0.7062 1.1987

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.6872 -115.2547 -120.6776 -16.5684 -0.9373 -4.9460

JOB |

Energies

Energy Value Units
SCF Done: -886.088997579 Eh
Zero-point correction 0.268576 Eh
Thermal correction to Energy 0.288681 Eh
Thermal correction to Enthalpy 0.289626 Eh
Thermal correction to Gibbs Free Energy 0.218054 Eh
Sum of electronic and zero-point Energies -885.820422 Eh
Sum of electronic and thermal Energies -885.800316 Eh
Sum of electronic and thermal Enthalpies -885.799372 Eh
Sum of electronic and thermal Free Energies -885.870944 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4910 -0.0772 -1.0908 1.1987

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.0980 -114.9358 -122.4808 -11.4439 -12.2584 2.4059

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