GENERAL INFO

Title: 000218968
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129224
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: -907.276857371 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3785 -1.4160 -2.0654 2.5326

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.0135 -125.2584 -137.6819 -1.1506 -4.2514 -5.8458

JOB |

Energies

Energy Value Units
SCF Done: -907.276724249 Eh
Zero-point correction 0.433770 Eh
Thermal correction to Energy 0.457001 Eh
Thermal correction to Enthalpy 0.457946 Eh
Thermal correction to Gibbs Free Energy 0.379869 Eh
Sum of electronic and zero-point Energies -906.842955 Eh
Sum of electronic and thermal Energies -906.819723 Eh
Sum of electronic and thermal Enthalpies -906.818779 Eh
Sum of electronic and thermal Free Energies -906.896855 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2275 -2.3275 -0.9718 2.5325

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.4968 -140.4746 -123.0571 -0.1464 -1.4790 -3.0107

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