GENERAL INFO

Title: 000023656
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15962
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 29 N 1 O 1
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: -832.097678462 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5697 -0.4419 -0.9559 1.1973

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.7579 -120.2504 -124.3384 2.8653 -3.3373 1.6440

JOB |

Energies

Energy Value Units
SCF Done: -832.097676780 Eh
Zero-point correction 0.427369 Eh
Thermal correction to Energy 0.451414 Eh
Thermal correction to Enthalpy 0.452359 Eh
Thermal correction to Gibbs Free Energy 0.370914 Eh
Sum of electronic and zero-point Energies -831.670307 Eh
Sum of electronic and thermal Energies -831.646262 Eh
Sum of electronic and thermal Enthalpies -831.645318 Eh
Sum of electronic and thermal Free Energies -831.726762 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5843 -0.4324 -0.9513 1.1972

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.8186 -120.3269 -124.1569 2.8158 -3.4520 1.6602

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