GENERAL INFO

Title: 000223757
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131579
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H19N5
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: -1045.89849728 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1798 0.4109 0.8122 3.3075

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.1963 -143.2043 -142.9161 5.9650 6.7536 1.1822

JOB |

Energies

Energy Value Units
SCF Done: -1045.89848378 Eh
Zero-point correction 0.351137 Eh
Thermal correction to Energy 0.372263 Eh
Thermal correction to Enthalpy 0.373207 Eh
Thermal correction to Gibbs Free Energy 0.296982 Eh
Sum of electronic and zero-point Energies -1045.547347 Eh
Sum of electronic and thermal Energies -1045.526221 Eh
Sum of electronic and thermal Enthalpies -1045.525276 Eh
Sum of electronic and thermal Free Energies -1045.601502 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1811 -0.5549 -0.7144 3.3072

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.4338 -142.5553 -143.3698 -6.7875 -6.1838 1.3242

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