GENERAL INFO

Title: 000259884
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159919
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H25NO
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: -829.779324351 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2016 -1.4823 -0.8395 2.0847

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.8043 -118.1868 -124.1276 -4.8646 -9.2522 -3.0101

JOB |

Energies

Energy Value Units
SCF Done: -829.779318643 Eh
Zero-point correction 0.392276 Eh
Thermal correction to Energy 0.410650 Eh
Thermal correction to Enthalpy 0.411595 Eh
Thermal correction to Gibbs Free Energy 0.347732 Eh
Sum of electronic and zero-point Energies -829.387042 Eh
Sum of electronic and thermal Energies -829.368668 Eh
Sum of electronic and thermal Enthalpies -829.367724 Eh
Sum of electronic and thermal Free Energies -829.431586 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2080 1.4695 -0.8526 2.0846

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.5552 -118.1022 -124.1633 -4.7390 9.1652 2.8991

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