GENERAL INFO

Title: 000025120
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17726
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 25 N 1 O 1
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: -829.777339913 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1260 -2.8339 -0.3396 3.0683

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.3961 -124.7979 -121.1105 3.0243 1.0141 -1.3290

JOB |

Energies

Energy Value Units
SCF Done: -829.777295838 Eh
Zero-point correction 0.389620 Eh
Thermal correction to Energy 0.408987 Eh
Thermal correction to Enthalpy 0.409931 Eh
Thermal correction to Gibbs Free Energy 0.340529 Eh
Sum of electronic and zero-point Energies -829.387676 Eh
Sum of electronic and thermal Energies -829.368309 Eh
Sum of electronic and thermal Enthalpies -829.367364 Eh
Sum of electronic and thermal Free Energies -829.436767 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1337 -2.8481 0.1326 3.0684

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.1295 -125.2471 -120.7972 3.3447 0.3019 -0.6526

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