GENERAL INFO

Title: 000137215
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71172
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 32 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: -774.495961434 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0084 3.9538 -0.0171 3.9539

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.0725 -126.4473 -111.8398 0.0026 5.0475 0.0328

JOB |

Energies

Energy Value Units
SCF Done: -774.495961729 Eh
Zero-point correction 0.452681 Eh
Thermal correction to Energy 0.476544 Eh
Thermal correction to Enthalpy 0.477488 Eh
Thermal correction to Gibbs Free Energy 0.394750 Eh
Sum of electronic and zero-point Energies -774.043281 Eh
Sum of electronic and thermal Energies -774.019417 Eh
Sum of electronic and thermal Enthalpies -774.018473 Eh
Sum of electronic and thermal Free Energies -774.101212 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0086 3.9538 0.0154 3.9539

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.0973 -126.8066 -111.8150 -0.0007 5.0518 -0.0285

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