GENERAL INFO

Title: 000059672
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37589
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 27 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -939.361009661 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2257 2.6292 -2.4748 5.5582

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.1494 -116.0189 -128.9612 -1.7306 -2.2114 -6.4450

JOB |

Energies

Energy Value Units
SCF Done: -939.360936623 Eh
Zero-point correction 0.411595 Eh
Thermal correction to Energy 0.435043 Eh
Thermal correction to Enthalpy 0.435987 Eh
Thermal correction to Gibbs Free Energy 0.357105 Eh
Sum of electronic and zero-point Energies -938.949342 Eh
Sum of electronic and thermal Energies -938.925894 Eh
Sum of electronic and thermal Enthalpies -938.924949 Eh
Sum of electronic and thermal Free Energies -939.003832 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0922 -3.3694 1.6722 5.5584

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.7183 -113.5982 -131.8093 2.1040 2.0129 -1.3613

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