GENERAL INFO

Title: 000198986
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119078
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 19 N 5 O 2
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: -1043.93371360 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9279 1.5118 -1.8006 2.5276

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.6812 -123.1125 -133.3354 8.6086 -12.3476 -2.3690

JOB |

Energies

Energy Value Units
SCF Done: -1043.93375752 Eh
Zero-point correction 0.337379 Eh
Thermal correction to Energy 0.356537 Eh
Thermal correction to Enthalpy 0.357481 Eh
Thermal correction to Gibbs Free Energy 0.287652 Eh
Sum of electronic and zero-point Energies -1043.596379 Eh
Sum of electronic and thermal Energies -1043.577221 Eh
Sum of electronic and thermal Enthalpies -1043.576277 Eh
Sum of electronic and thermal Free Energies -1043.646106 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9334 1.7709 1.5433 2.5276

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.5631 -122.5587 -133.8568 -10.4512 -10.8204 0.7453

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