GENERAL INFO

Title: 000149664
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82989
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 19 N 5 O 1
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: -968.827376705 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1180 4.6939 1.3320 4.8806

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.1437 -122.1543 -134.5024 -23.3960 -4.5204 2.7307

JOB |

Energies

Energy Value Units
SCF Done: -968.827334706 Eh
Zero-point correction 0.331060 Eh
Thermal correction to Energy 0.351620 Eh
Thermal correction to Enthalpy 0.352564 Eh
Thermal correction to Gibbs Free Energy 0.279203 Eh
Sum of electronic and zero-point Energies -968.496275 Eh
Sum of electronic and thermal Energies -968.475714 Eh
Sum of electronic and thermal Enthalpies -968.474770 Eh
Sum of electronic and thermal Free Energies -968.548131 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1607 4.8644 -0.3654 4.8807

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.7270 -123.0175 -135.0239 24.4791 0.5188 -0.0590

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