GENERAL INFO

Title: 000206949
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123762
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: -908.505345884 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3267 3.2093 0.6283 3.2865

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.9659 -126.9355 -137.5506 0.6835 10.2963 -4.4307

JOB |

Energies

Energy Value Units
SCF Done: -908.505316624 Eh
Zero-point correction 0.458566 Eh
Thermal correction to Energy 0.482192 Eh
Thermal correction to Enthalpy 0.483136 Eh
Thermal correction to Gibbs Free Energy 0.401664 Eh
Sum of electronic and zero-point Energies -908.046751 Eh
Sum of electronic and thermal Energies -908.023125 Eh
Sum of electronic and thermal Enthalpies -908.022181 Eh
Sum of electronic and thermal Free Energies -908.103652 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1173 3.1763 -0.8337 3.2860

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.2821 -126.1403 -138.7850 -0.2113 9.9807 2.8752

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