GENERAL INFO

Title: 000051204
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32455
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 26 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: -885.034713393 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9418 2.7451 2.5755 3.8802

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.0693 -111.7993 -129.4731 5.6400 8.1404 0.4007

JOB |

Energies

Energy Value Units
SCF Done: -885.034703878 Eh
Zero-point correction 0.406012 Eh
Thermal correction to Energy 0.425896 Eh
Thermal correction to Enthalpy 0.426840 Eh
Thermal correction to Gibbs Free Energy 0.354912 Eh
Sum of electronic and zero-point Energies -884.628692 Eh
Sum of electronic and thermal Energies -884.608808 Eh
Sum of electronic and thermal Enthalpies -884.607864 Eh
Sum of electronic and thermal Free Energies -884.679792 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0625 -2.6304 -1.9701 3.8800

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.2314 -117.7349 -129.4638 -8.7590 -4.7540 -5.3271

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