GENERAL INFO

Title: 000216054
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127059
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H28NO
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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -831.270848714 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.8552 -3.0848 0.3248 10.3319

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.5652 -100.0555 -104.8239 9.5704 -1.0285 5.1587

JOB |

Energies

Energy Value Units
SCF Done: -831.270850947 Eh
Zero-point correction 0.421351 Eh
Thermal correction to Energy 0.444071 Eh
Thermal correction to Enthalpy 0.445015 Eh
Thermal correction to Gibbs Free Energy 0.367746 Eh
Sum of electronic and zero-point Energies -830.849500 Eh
Sum of electronic and thermal Energies -830.826780 Eh
Sum of electronic and thermal Enthalpies -830.825836 Eh
Sum of electronic and thermal Free Energies -830.903105 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.6886 -2.4674 0.7856 9.0663

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.8360 -98.3510 -107.3687 6.0531 -1.1981 3.5191

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