GENERAL INFO

Title: 000108351
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86051
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 26 N 4 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: -880.127827253 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4825 0.5122 1.5107 1.6665

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.7208 -149.8123 -107.4912 -6.0068 4.3824 -4.6925

JOB |

Energies

Energy Value Units
SCF Done: -880.127875825 Eh
Zero-point correction 0.386234 Eh
Thermal correction to Energy 0.411505 Eh
Thermal correction to Enthalpy 0.412449 Eh
Thermal correction to Gibbs Free Energy 0.331453 Eh
Sum of electronic and zero-point Energies -879.741642 Eh
Sum of electronic and thermal Energies -879.716371 Eh
Sum of electronic and thermal Enthalpies -879.715427 Eh
Sum of electronic and thermal Free Energies -879.796423 Eh

IR spectrum

Selected frequency :

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6740 1.4815 0.3611 1.6672

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.9376 -109.2704 -145.6977 -3.0643 13.6924 -5.8808

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