GENERAL INFO

Title: 000284267
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180130
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H15BrN4O2
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: -1114.45282714 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.2766 -2.0096 0.6209 8.5396

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.3074 -153.1474 -164.8627 -3.0542 -3.7357 1.3518

JOB |

Energies

Energy Value Units
SCF Done: -1114.45287527 Eh
Zero-point correction 0.304950 Eh
Thermal correction to Energy 0.327238 Eh
Thermal correction to Enthalpy 0.328182 Eh
Thermal correction to Gibbs Free Energy 0.250444 Eh
Sum of electronic and zero-point Energies -1114.147925 Eh
Sum of electronic and thermal Energies -1114.125638 Eh
Sum of electronic and thermal Enthalpies -1114.124693 Eh
Sum of electronic and thermal Free Energies -1114.202431 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.9688 -3.0702 0.0417 8.5399

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.2012 -155.5609 -165.4812 -1.4194 -1.0651 -0.1300

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