GENERAL INFO

Title: 000237367
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144582
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H29NO2
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: -907.231994969 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4342 -2.2609 0.3264 3.3382

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.8876 -128.0383 -124.6010 1.6616 3.5898 -2.8664

JOB |

Energies

Energy Value Units
SCF Done: -907.231923770 Eh
Zero-point correction 0.432593 Eh
Thermal correction to Energy 0.455752 Eh
Thermal correction to Enthalpy 0.456696 Eh
Thermal correction to Gibbs Free Energy 0.382978 Eh
Sum of electronic and zero-point Energies -906.799330 Eh
Sum of electronic and thermal Energies -906.776172 Eh
Sum of electronic and thermal Enthalpies -906.775228 Eh
Sum of electronic and thermal Free Energies -906.848945 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3115 2.2128 -0.9539 3.3390

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.8997 -124.3645 -128.2447 -0.4777 -3.7606 2.9742

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