GENERAL INFO

Title: 000297474
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187083
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H14BrN3O
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: -907.893725476 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2823 4.2339 3.8053 5.8353

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.9674 -118.5368 -138.3293 -6.0421 -8.2756 7.9731

JOB |

Energies

Energy Value Units
SCF Done: -907.893759136 Eh
Zero-point correction 0.272135 Eh
Thermal correction to Energy 0.291344 Eh
Thermal correction to Enthalpy 0.292289 Eh
Thermal correction to Gibbs Free Energy 0.221208 Eh
Sum of electronic and zero-point Energies -907.621625 Eh
Sum of electronic and thermal Energies -907.602415 Eh
Sum of electronic and thermal Enthalpies -907.601471 Eh
Sum of electronic and thermal Free Energies -907.672551 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1990 -4.8276 -3.2703 5.8344

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.6943 -114.4471 -141.0147 -4.3324 2.3273 7.0725

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