GENERAL INFO

Title: 000016234
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10920
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 32 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: -849.606650435 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1295 -2.4446 -2.1433 3.2538

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.3757 -121.8103 -123.8231 2.0403 -0.9061 -4.4561

JOB |

Energies

Energy Value Units
SCF Done: -849.606672125 Eh
Zero-point correction 0.455559 Eh
Thermal correction to Energy 0.480624 Eh
Thermal correction to Enthalpy 0.481569 Eh
Thermal correction to Gibbs Free Energy 0.397147 Eh
Sum of electronic and zero-point Energies -849.151113 Eh
Sum of electronic and thermal Energies -849.126048 Eh
Sum of electronic and thermal Enthalpies -849.125104 Eh
Sum of electronic and thermal Free Energies -849.209525 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1333 2.4325 2.1569 3.2537

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.3153 -121.9292 -124.0760 -1.9670 0.7119 -4.5829

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