GENERAL INFO

Title: 000029832
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22183
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 27 N 3 O 3
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: -976.445804420 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7934 -2.9489 0.0012 4.0619

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.5656 -133.3528 -125.3849 -2.1245 -0.0097 -0.0180

JOB |

Energies

Energy Value Units
SCF Done: -976.445795601 Eh
Zero-point correction 0.408425 Eh
Thermal correction to Energy 0.433419 Eh
Thermal correction to Enthalpy 0.434363 Eh
Thermal correction to Gibbs Free Energy 0.349649 Eh
Sum of electronic and zero-point Energies -976.037370 Eh
Sum of electronic and thermal Energies -976.012376 Eh
Sum of electronic and thermal Enthalpies -976.011432 Eh
Sum of electronic and thermal Free Energies -976.096146 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7339 3.0044 0.0019 4.0621

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.8270 -133.8433 -125.3848 -1.8996 0.0021 0.0168

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