GENERAL INFO

Title: 000131068
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75365
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 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: -991.082164734 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.7126 4.4089 -0.1750 8.0329

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.5041 -122.7389 -132.3047 -21.9393 3.0447 -1.9757

JOB |

Energies

Energy Value Units
SCF Done: -991.082202451 Eh
Zero-point correction 0.361585 Eh
Thermal correction to Energy 0.383834 Eh
Thermal correction to Enthalpy 0.384778 Eh
Thermal correction to Gibbs Free Energy 0.311566 Eh
Sum of electronic and zero-point Energies -990.720617 Eh
Sum of electronic and thermal Energies -990.698368 Eh
Sum of electronic and thermal Enthalpies -990.697424 Eh
Sum of electronic and thermal Free Energies -990.770637 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.6342 4.5291 -0.0583 8.0330

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.7019 -124.0255 -132.3346 -22.7621 2.6728 -1.8770

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