GENERAL INFO

Title: 000048661
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30173
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 23 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: -920.137504175 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0205 -7.9857 2.4868 8.6045

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.6905 -73.5304 -120.5409 1.6987 4.9295 7.3169

JOB |

Energies

Energy Value Units
SCF Done: -920.137521225 Eh
Zero-point correction 0.371283 Eh
Thermal correction to Energy 0.392709 Eh
Thermal correction to Enthalpy 0.393653 Eh
Thermal correction to Gibbs Free Energy 0.320405 Eh
Sum of electronic and zero-point Energies -919.766238 Eh
Sum of electronic and thermal Energies -919.744812 Eh
Sum of electronic and thermal Enthalpies -919.743868 Eh
Sum of electronic and thermal Free Energies -919.817117 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9453 6.8453 -3.2085 7.6189

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.2046 -75.4250 -121.4637 -3.5647 -4.9594 3.2477

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