GENERAL INFO

Title: 000064204
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40173
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 27 N 2 O 1
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: -771.282751344 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
14.4482 3.5057 0.2643 14.8697

Quadrupole moment

XX YY ZZ XY XZ YZ
-16.7631 -100.9435 -101.3601 5.6042 -0.1865 0.2706

JOB |

Energies

Energy Value Units
SCF Done: -771.282551011 Eh
Zero-point correction 0.405894 Eh
Thermal correction to Energy 0.422286 Eh
Thermal correction to Enthalpy 0.423230 Eh
Thermal correction to Gibbs Free Energy 0.363508 Eh
Sum of electronic and zero-point Energies -770.876657 Eh
Sum of electronic and thermal Energies -770.860265 Eh
Sum of electronic and thermal Enthalpies -770.859321 Eh
Sum of electronic and thermal Free Energies -770.919043 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-13.9035 3.5681 0.0262 14.3540

Quadrupole moment

XX YY ZZ XY XZ YZ
-19.9939 -100.7671 -101.4454 -5.2266 -0.2831 -0.3610

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