GENERAL INFO

Title: 000048973
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30012
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: -866.856569350 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7301 -1.3866 2.3545 2.8283

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.3892 -119.5356 -121.7137 -8.6967 1.6743 2.3235

JOB |

Energies

Energy Value Units
SCF Done: -866.856605377 Eh
Zero-point correction 0.387178 Eh
Thermal correction to Energy 0.406486 Eh
Thermal correction to Enthalpy 0.407430 Eh
Thermal correction to Gibbs Free Energy 0.338300 Eh
Sum of electronic and zero-point Energies -866.469427 Eh
Sum of electronic and thermal Energies -866.450119 Eh
Sum of electronic and thermal Enthalpies -866.449175 Eh
Sum of electronic and thermal Free Energies -866.518306 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6792 1.4884 2.3065 2.8278

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.9667 -120.4619 -121.6094 -8.5688 -1.7666 -2.5103

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