GENERAL INFO

Title: 000222180
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130127
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H31NO2
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: -908.460213414 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7069 -1.1156 -1.8422 2.2667

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.5116 -126.8594 -134.9012 1.8724 -0.2076 -3.8553

JOB |

Energies

Energy Value Units
SCF Done: -908.460162330 Eh
Zero-point correction 0.458959 Eh
Thermal correction to Energy 0.481646 Eh
Thermal correction to Enthalpy 0.482590 Eh
Thermal correction to Gibbs Free Energy 0.404123 Eh
Sum of electronic and zero-point Energies -908.001204 Eh
Sum of electronic and thermal Energies -907.978516 Eh
Sum of electronic and thermal Enthalpies -907.977572 Eh
Sum of electronic and thermal Free Energies -908.056039 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7206 1.0341 -1.8840 2.2667

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.4576 -126.4986 -135.2570 1.8969 0.1922 3.4340

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