GENERAL INFO

Title: 000202372
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121301
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 26 N 2 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: -846.089167355 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6444 -0.9179 -2.3069 4.4097

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.4525 -115.1022 -132.5160 4.5020 3.9912 -4.5798

JOB |

Energies

Energy Value Units
SCF Done: -846.088982726 Eh
Zero-point correction 0.396401 Eh
Thermal correction to Energy 0.414664 Eh
Thermal correction to Enthalpy 0.415608 Eh
Thermal correction to Gibbs Free Energy 0.346719 Eh
Sum of electronic and zero-point Energies -845.692582 Eh
Sum of electronic and thermal Energies -845.674319 Eh
Sum of electronic and thermal Enthalpies -845.673375 Eh
Sum of electronic and thermal Free Energies -845.742264 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8611 -2.0254 -0.6608 4.4098

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.8754 -126.7830 -118.2320 7.1208 1.4757 -7.8620

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