GENERAL INFO

Title: 000086234
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53736
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 22 N 4 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: -952.958704614 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8490 0.8937 1.1493 1.6853

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.7271 -119.0395 -129.9845 11.9511 -18.4081 0.1547

JOB |

Energies

Energy Value Units
SCF Done: -952.958696366 Eh
Zero-point correction 0.359154 Eh
Thermal correction to Energy 0.379378 Eh
Thermal correction to Enthalpy 0.380322 Eh
Thermal correction to Gibbs Free Energy 0.308507 Eh
Sum of electronic and zero-point Energies -952.599542 Eh
Sum of electronic and thermal Energies -952.579319 Eh
Sum of electronic and thermal Enthalpies -952.578375 Eh
Sum of electronic and thermal Free Energies -952.650190 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8608 -0.4000 -1.3926 1.6853

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.4443 -120.8514 -128.6275 -17.9517 12.2762 4.0978

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