GENERAL INFO

Title: 000265278
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166773
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H29NO
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: -832.106491718 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1591 -0.1653 0.3823 0.4458

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.0352 -124.4662 -114.4662 -4.8499 -0.7906 1.4187

JOB |

Energies

Energy Value Units
SCF Done: -832.106414570 Eh
Zero-point correction 0.430743 Eh
Thermal correction to Energy 0.453460 Eh
Thermal correction to Enthalpy 0.454404 Eh
Thermal correction to Gibbs Free Energy 0.374150 Eh
Sum of electronic and zero-point Energies -831.675671 Eh
Sum of electronic and thermal Energies -831.652955 Eh
Sum of electronic and thermal Enthalpies -831.652011 Eh
Sum of electronic and thermal Free Energies -831.732265 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1441 0.1718 -0.3848 0.4454

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.4703 -125.1013 -114.4697 4.8760 0.6930 1.5346

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