GENERAL INFO

Title: 000288080
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184430
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H28N2O2
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: -847.216386438 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8558 -2.7618 -2.7935 4.3446

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.8480 -121.4081 -119.7865 8.5680 4.1521 -3.9837

JOB |

Energies

Energy Value Units
SCF Done: -847.216428739 Eh
Zero-point correction 0.409961 Eh
Thermal correction to Energy 0.432225 Eh
Thermal correction to Enthalpy 0.433169 Eh
Thermal correction to Gibbs Free Energy 0.358588 Eh
Sum of electronic and zero-point Energies -846.806468 Eh
Sum of electronic and thermal Energies -846.784204 Eh
Sum of electronic and thermal Enthalpies -846.783259 Eh
Sum of electronic and thermal Free Energies -846.857840 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9391 3.5537 -1.5773 4.3447

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.1521 -123.9850 -116.9553 9.9663 -0.6055 2.0341

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