GENERAL INFO

Title: 000236310
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/136495
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: -908.511803424 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8700 1.0983 0.1873 2.1768

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.8773 -130.2979 -127.7855 7.9934 -5.4010 -0.0061

JOB |

Energies

Energy Value Units
SCF Done: -908.511756381 Eh
Zero-point correction 0.454293 Eh
Thermal correction to Energy 0.478919 Eh
Thermal correction to Enthalpy 0.479863 Eh
Thermal correction to Gibbs Free Energy 0.398609 Eh
Sum of electronic and zero-point Energies -908.057464 Eh
Sum of electronic and thermal Energies -908.032838 Eh
Sum of electronic and thermal Enthalpies -908.031894 Eh
Sum of electronic and thermal Free Energies -908.113148 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8846 -1.0883 0.0561 2.1770

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.1055 -130.4345 -127.8264 7.3865 6.3865 -0.3322

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