GENERAL INFO

Title: 000002474
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/220
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 28 N 2 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: -886.254292052 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0551 1.1680 -3.8595 4.0327

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.3225 -119.6741 -135.2085 -0.4191 -0.0568 -4.5555

JOB |

Energies

Energy Value Units
SCF Done: -886.254340497 Eh
Zero-point correction 0.426201 Eh
Thermal correction to Energy 0.448671 Eh
Thermal correction to Enthalpy 0.449615 Eh
Thermal correction to Gibbs Free Energy 0.372364 Eh
Sum of electronic and zero-point Energies -885.828139 Eh
Sum of electronic and thermal Energies -885.805670 Eh
Sum of electronic and thermal Enthalpies -885.804725 Eh
Sum of electronic and thermal Free Energies -885.881977 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1411 -1.0769 -3.8837 4.0327

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.3385 -119.9041 -134.7928 -0.2228 0.7248 4.9581

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