GENERAL INFO

Title: 000120906
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92836
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: -904.951544836 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2440 0.1020 0.1914 3.2512

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.2500 -129.4735 -134.8483 4.9577 0.8402 -4.4659

JOB |

Energies

Energy Value Units
SCF Done: -904.951537282 Eh
Zero-point correction 0.392457 Eh
Thermal correction to Energy 0.413945 Eh
Thermal correction to Enthalpy 0.414889 Eh
Thermal correction to Gibbs Free Energy 0.339223 Eh
Sum of electronic and zero-point Energies -904.559080 Eh
Sum of electronic and thermal Energies -904.537592 Eh
Sum of electronic and thermal Enthalpies -904.536648 Eh
Sum of electronic and thermal Free Energies -904.612314 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2431 -0.1401 -0.1833 3.2513

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.6306 -129.1910 -134.9969 -5.3129 -0.8385 -4.3744

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