GENERAL INFO

Title: 000048674
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30222
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 28 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: -939.747895094 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4643 -6.4653 0.5587 8.4836

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.1125 -93.1903 -111.1807 17.5643 5.4906 15.8348

JOB |

Energies

Energy Value Units
SCF Done: -939.747847126 Eh
Zero-point correction 0.423783 Eh
Thermal correction to Energy 0.446947 Eh
Thermal correction to Enthalpy 0.447891 Eh
Thermal correction to Gibbs Free Energy 0.371549 Eh
Sum of electronic and zero-point Energies -939.324064 Eh
Sum of electronic and thermal Energies -939.300900 Eh
Sum of electronic and thermal Enthalpies -939.299956 Eh
Sum of electronic and thermal Free Energies -939.376298 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.8226 -3.3987 2.9966 8.1902

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.0784 -89.6659 -121.7580 14.3297 -2.1425 -3.7044

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