GENERAL INFO

Title: 000048668
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30152
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 26 N 3 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -900.493678143 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3711 4.5316 2.8454 5.8527

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.0528 -84.9570 -113.0882 4.0295 -5.6891 -7.4569

JOB |

Energies

Energy Value Units
SCF Done: -900.493574063 Eh
Zero-point correction 0.396881 Eh
Thermal correction to Energy 0.419859 Eh
Thermal correction to Enthalpy 0.420803 Eh
Thermal correction to Gibbs Free Energy 0.342225 Eh
Sum of electronic and zero-point Energies -900.096693 Eh
Sum of electronic and thermal Energies -900.073715 Eh
Sum of electronic and thermal Enthalpies -900.072771 Eh
Sum of electronic and thermal Free Energies -900.151349 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4309 -2.9807 3.2581 5.0408

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.5845 -85.2864 -115.0725 3.4029 4.8510 3.7097

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