GENERAL INFO

Title: 000033205
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21988
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: -770.852760583 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3282 -1.2541 1.6157 2.0715

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.3791 -97.0985 -114.1147 -4.8626 -2.4775 1.5291

JOB |

Energies

Energy Value Units
SCF Done: -770.852791810 Eh
Zero-point correction 0.384521 Eh
Thermal correction to Energy 0.405542 Eh
Thermal correction to Enthalpy 0.406486 Eh
Thermal correction to Gibbs Free Energy 0.333382 Eh
Sum of electronic and zero-point Energies -770.468271 Eh
Sum of electronic and thermal Energies -770.447250 Eh
Sum of electronic and thermal Enthalpies -770.446306 Eh
Sum of electronic and thermal Free Energies -770.519410 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4804 -1.2653 -1.5692 2.0723

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.0359 -97.3347 -114.4217 5.2643 -0.0802 -0.9461

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