GENERAL INFO

Title: 000285698
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179086
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H24N2O
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: -769.707797807 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0325 4.1191 -0.0970 5.1159

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.0270 -115.0112 -108.1589 -14.2657 -1.3481 -1.1129

JOB |

Energies

Energy Value Units
SCF Done: -769.707705871 Eh
Zero-point correction 0.372951 Eh
Thermal correction to Energy 0.388072 Eh
Thermal correction to Enthalpy 0.389016 Eh
Thermal correction to Gibbs Free Energy 0.331583 Eh
Sum of electronic and zero-point Energies -769.334754 Eh
Sum of electronic and thermal Energies -769.319634 Eh
Sum of electronic and thermal Enthalpies -769.318690 Eh
Sum of electronic and thermal Free Energies -769.376123 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9264 4.1872 0.2763 5.1160

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.5786 -115.9435 -108.0685 14.4040 -0.8465 0.5253

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