GENERAL INFO

Title: 000218987
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129214
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H27NO2
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: -906.061767152 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4990 2.4803 -0.8659 3.0247

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.9337 -133.7700 -124.0213 -2.6519 2.1437 2.6947

JOB |

Energies

Energy Value Units
SCF Done: -906.061751852 Eh
Zero-point correction 0.410120 Eh
Thermal correction to Energy 0.432922 Eh
Thermal correction to Enthalpy 0.433866 Eh
Thermal correction to Gibbs Free Energy 0.356628 Eh
Sum of electronic and zero-point Energies -905.651632 Eh
Sum of electronic and thermal Energies -905.628830 Eh
Sum of electronic and thermal Enthalpies -905.627886 Eh
Sum of electronic and thermal Free Energies -905.705123 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4692 1.5764 2.1229 3.0250

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.5264 -125.4523 -132.0290 -3.5256 -1.3831 -4.7571

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