GENERAL INFO

Title: 000183675
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113188
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 26 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -770.847572689 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2407 -1.5530 0.2970 2.7424

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.9027 -108.6428 -108.9076 7.5738 1.4960 0.0391

JOB |

Energies

Energy Value Units
SCF Done: -770.847328211 Eh
Zero-point correction 0.392917 Eh
Thermal correction to Energy 0.408977 Eh
Thermal correction to Enthalpy 0.409921 Eh
Thermal correction to Gibbs Free Energy 0.350721 Eh
Sum of electronic and zero-point Energies -770.454412 Eh
Sum of electronic and thermal Energies -770.438351 Eh
Sum of electronic and thermal Enthalpies -770.437407 Eh
Sum of electronic and thermal Free Energies -770.496607 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2281 1.5124 0.5153 2.7418

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.5476 -108.8065 -108.9156 7.7961 -0.4521 0.0565

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