GENERAL INFO

Title: 000218985
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129215
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: -906.061824847 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2466 1.1048 2.1427 3.2953

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.9564 -123.2156 -134.6470 -3.3709 -2.1139 -2.9885

JOB |

Energies

Energy Value Units
SCF Done: -906.061827980 Eh
Zero-point correction 0.410231 Eh
Thermal correction to Energy 0.432907 Eh
Thermal correction to Enthalpy 0.433852 Eh
Thermal correction to Gibbs Free Energy 0.357686 Eh
Sum of electronic and zero-point Energies -905.651597 Eh
Sum of electronic and thermal Energies -905.628921 Eh
Sum of electronic and thermal Enthalpies -905.627976 Eh
Sum of electronic and thermal Free Energies -905.704142 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2336 1.1719 2.1213 3.2958

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.1619 -124.1541 -133.6345 -3.3424 -2.1107 -3.8170

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