GENERAL INFO

Title: 000130804
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75484
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 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: -904.877131905 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4845 -4.9216 0.0235 6.6584

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.9397 -133.5107 -131.0690 21.8915 2.8891 5.2216

JOB |

Energies

Energy Value Units
SCF Done: -904.877124872 Eh
Zero-point correction 0.389889 Eh
Thermal correction to Energy 0.412347 Eh
Thermal correction to Enthalpy 0.413291 Eh
Thermal correction to Gibbs Free Energy 0.333825 Eh
Sum of electronic and zero-point Energies -904.487236 Eh
Sum of electronic and thermal Energies -904.464778 Eh
Sum of electronic and thermal Enthalpies -904.463834 Eh
Sum of electronic and thermal Free Energies -904.543300 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5408 -4.8484 0.4577 6.6584

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.7140 -132.0615 -131.9805 23.7241 0.7276 5.4622

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