GENERAL INFO

Title: 000045732
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31675
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 36 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: 2 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -776.292223637 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2077 -0.4291 2.3736 6.6598

Quadrupole moment

XX YY ZZ XY XZ YZ
66.3478 -89.2959 -92.4698 3.4619 4.5069 0.5576

JOB |

Energies

Energy Value Units
SCF Done: -776.292175412 Eh
Zero-point correction 0.501980 Eh
Thermal correction to Energy 0.525505 Eh
Thermal correction to Enthalpy 0.526449 Eh
Thermal correction to Gibbs Free Energy 0.448810 Eh
Sum of electronic and zero-point Energies -775.790195 Eh
Sum of electronic and thermal Energies -775.766671 Eh
Sum of electronic and thermal Enthalpies -775.765727 Eh
Sum of electronic and thermal Free Energies -775.843365 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0127 -0.2469 1.9213 6.3171

Quadrupole moment

XX YY ZZ XY XZ YZ
65.7617 -88.8869 -92.7559 8.0634 3.7193 0.3924

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