GENERAL INFO

Title: 000217158
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/133937
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: -832.132090377 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7288 0.3785 0.9999 1.2939

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.3123 -122.7364 -122.7333 9.9198 -4.7935 -2.7412

JOB |

Energies

Energy Value Units
SCF Done: -832.132054619 Eh
Zero-point correction 0.431069 Eh
Thermal correction to Energy 0.452366 Eh
Thermal correction to Enthalpy 0.453310 Eh
Thermal correction to Gibbs Free Energy 0.380197 Eh
Sum of electronic and zero-point Energies -831.700985 Eh
Sum of electronic and thermal Energies -831.679688 Eh
Sum of electronic and thermal Enthalpies -831.678744 Eh
Sum of electronic and thermal Free Energies -831.751857 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6580 0.6751 0.8866 1.2941

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.9963 -125.9351 -121.7321 6.8347 -6.9837 -1.4543

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