GENERAL INFO

Title: 000206420
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124050
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H33NO
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: -872.513238915 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0905 -0.6494 0.6398 1.4213

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.2521 -129.5657 -135.6184 -0.5852 5.9340 1.5426

JOB |

Energies

Energy Value Units
SCF Done: -872.513269747 Eh
Zero-point correction 0.482011 Eh
Thermal correction to Energy 0.505372 Eh
Thermal correction to Enthalpy 0.506316 Eh
Thermal correction to Gibbs Free Energy 0.428324 Eh
Sum of electronic and zero-point Energies -872.031259 Eh
Sum of electronic and thermal Energies -872.007898 Eh
Sum of electronic and thermal Enthalpies -872.006953 Eh
Sum of electronic and thermal Free Energies -872.084946 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0831 -0.6912 0.6080 1.4214

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.1288 -129.6686 -135.4405 -0.6494 5.8478 1.8456

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