GENERAL INFO

Title: 000250811
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155522
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H18BrN5
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: -830.378072103 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9647 -1.3179 -0.0566 6.1088

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.9801 -107.6664 -135.3045 7.4402 -0.7111 -2.4143

JOB |

Energies

Energy Value Units
SCF Done: -830.378081393 Eh
Zero-point correction 0.305844 Eh
Thermal correction to Energy 0.326147 Eh
Thermal correction to Enthalpy 0.327091 Eh
Thermal correction to Gibbs Free Energy 0.253769 Eh
Sum of electronic and zero-point Energies -830.072237 Eh
Sum of electronic and thermal Energies -830.051934 Eh
Sum of electronic and thermal Enthalpies -830.050990 Eh
Sum of electronic and thermal Free Energies -830.124313 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9535 -1.3694 -0.0162 6.1090

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.0441 -107.6787 -135.5127 7.7462 0.0194 0.1583

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