GENERAL INFO

Title: 000216706
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126194
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: -832.121287023 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9682 -1.2106 -0.9120 1.7985

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.3637 -117.4312 -119.9155 2.4099 3.2218 6.1226

JOB |

Energies

Energy Value Units
SCF Done: -832.121184813 Eh
Zero-point correction 0.431338 Eh
Thermal correction to Energy 0.453231 Eh
Thermal correction to Enthalpy 0.454175 Eh
Thermal correction to Gibbs Free Energy 0.378879 Eh
Sum of electronic and zero-point Energies -831.689847 Eh
Sum of electronic and thermal Energies -831.667954 Eh
Sum of electronic and thermal Enthalpies -831.667010 Eh
Sum of electronic and thermal Free Energies -831.742306 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8067 1.4722 -0.6441 1.7981

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.3230 -114.8960 -122.2448 1.7044 -2.4725 -5.6054

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