GENERAL INFO

Title: 000280632
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176463
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H14BrN5
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: -942.076350064 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4816 0.6274 -1.3297 1.5472

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.3045 -134.9864 -142.4975 -2.3783 0.5428 -2.2851

JOB |

Energies

Energy Value Units
SCF Done: -942.076340003 Eh
Zero-point correction 0.275651 Eh
Thermal correction to Energy 0.295861 Eh
Thermal correction to Enthalpy 0.296805 Eh
Thermal correction to Gibbs Free Energy 0.224398 Eh
Sum of electronic and zero-point Energies -941.800689 Eh
Sum of electronic and thermal Energies -941.780479 Eh
Sum of electronic and thermal Enthalpies -941.779535 Eh
Sum of electronic and thermal Free Energies -941.851942 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5312 -0.7674 -1.2333 1.5467

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.1293 -133.1338 -141.4325 -7.6328 4.2086 1.1801

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