GENERAL INFO

Title: 000209460
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122918
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: -886.247838041 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3543 2.6241 -2.9978 4.2079

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.0698 -127.5235 -131.2254 -6.5256 2.9275 6.3825

JOB |

Energies

Energy Value Units
SCF Done: -886.247725570 Eh
Zero-point correction 0.426938 Eh
Thermal correction to Energy 0.448552 Eh
Thermal correction to Enthalpy 0.449496 Eh
Thermal correction to Gibbs Free Energy 0.372599 Eh
Sum of electronic and zero-point Energies -885.820788 Eh
Sum of electronic and thermal Energies -885.799173 Eh
Sum of electronic and thermal Enthalpies -885.798229 Eh
Sum of electronic and thermal Free Energies -885.875126 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5788 -0.7594 -3.8254 4.2074

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.1107 -123.8959 -136.5963 -1.6630 5.2363 -2.6180

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