GENERAL INFO

Title: 000004651
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4796
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 28 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: -923.331433526 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4547 -3.5120 0.6415 5.7088

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.0523 -130.9248 -130.6385 -9.4085 1.4363 2.1741

JOB |

Energies

Energy Value Units
SCF Done: -923.331435678 Eh
Zero-point correction 0.422823 Eh
Thermal correction to Energy 0.447386 Eh
Thermal correction to Enthalpy 0.448330 Eh
Thermal correction to Gibbs Free Energy 0.363824 Eh
Sum of electronic and zero-point Energies -922.908613 Eh
Sum of electronic and thermal Energies -922.884049 Eh
Sum of electronic and thermal Enthalpies -922.883105 Eh
Sum of electronic and thermal Free Energies -922.967612 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4413 3.5253 0.6619 5.7088

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.4434 -131.9935 -130.6782 -9.6724 -1.4708 -2.3227

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