GENERAL INFO

Title: 000039215
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26429
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 25 N 1 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: -866.805150762 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1045 -1.3956 0.9408 2.6948

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.5982 -117.7051 -123.2788 1.6580 2.2371 -3.1970

JOB |

Energies

Energy Value Units
SCF Done: -866.805148529 Eh
Zero-point correction 0.388389 Eh
Thermal correction to Energy 0.407721 Eh
Thermal correction to Enthalpy 0.408665 Eh
Thermal correction to Gibbs Free Energy 0.342075 Eh
Sum of electronic and zero-point Energies -866.416759 Eh
Sum of electronic and thermal Energies -866.397428 Eh
Sum of electronic and thermal Enthalpies -866.396483 Eh
Sum of electronic and thermal Free Energies -866.463073 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0880 1.0095 1.3740 2.6957

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.4049 -120.2545 -120.6727 2.3347 -1.9626 4.1965

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