GENERAL INFO

Title: 000064261
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40140
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 33 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: -909.677317188 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1131 -2.0832 -1.5354 2.5904

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.0209 -141.1789 -130.9143 2.9928 0.5876 -6.9344

JOB |

Energies

Energy Value Units
SCF Done: -909.676666157 Eh
Zero-point correction 0.485217 Eh
Thermal correction to Energy 0.506414 Eh
Thermal correction to Enthalpy 0.507359 Eh
Thermal correction to Gibbs Free Energy 0.433103 Eh
Sum of electronic and zero-point Energies -909.191449 Eh
Sum of electronic and thermal Energies -909.170252 Eh
Sum of electronic and thermal Enthalpies -909.169307 Eh
Sum of electronic and thermal Free Energies -909.243563 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1353 -2.2014 1.3594 2.5909

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.6902 -142.6261 -129.7692 -0.6645 -0.5980 5.9920

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