GENERAL INFO

Title: 000047272
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30439
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 29 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -923.704498280 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.6613 6.9857 0.1782 9.6542

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.8070 -84.3509 -122.4503 -0.0179 0.4590 -12.4845

JOB |

Energies

Energy Value Units
SCF Done: -923.704460922 Eh
Zero-point correction 0.435774 Eh
Thermal correction to Energy 0.460502 Eh
Thermal correction to Enthalpy 0.461446 Eh
Thermal correction to Gibbs Free Energy 0.379183 Eh
Sum of electronic and zero-point Energies -923.268686 Eh
Sum of electronic and thermal Energies -923.243959 Eh
Sum of electronic and thermal Enthalpies -923.243015 Eh
Sum of electronic and thermal Free Energies -923.325278 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.6932 6.3500 -1.2761 9.3140

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.0534 -84.3236 -123.5761 -0.9949 -0.7811 9.3531

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