GENERAL INFO

Title: 000283074
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180529
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: -908.524734808 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9720 2.7751 -1.1381 3.5896

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.5075 -145.0154 -128.6801 -0.3715 -1.3000 -1.3370

JOB |

Energies

Energy Value Units
SCF Done: -908.524735341 Eh
Zero-point correction 0.462623 Eh
Thermal correction to Energy 0.484130 Eh
Thermal correction to Enthalpy 0.485074 Eh
Thermal correction to Gibbs Free Energy 0.414010 Eh
Sum of electronic and zero-point Energies -908.062112 Eh
Sum of electronic and thermal Energies -908.040606 Eh
Sum of electronic and thermal Enthalpies -908.039662 Eh
Sum of electronic and thermal Free Energies -908.110725 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9135 2.8034 1.1679 3.5895

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.3923 -145.2226 -128.6567 0.9906 -1.3296 0.9913

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