GENERAL INFO

Title: 000059585
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37655
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 30 N 2 O 2
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: -962.581045867 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2340 0.7690 2.6605 3.0319

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.0564 -127.3932 -131.4446 -0.1897 -7.8774 3.2314

JOB |

Energies

Energy Value Units
SCF Done: -962.580938944 Eh
Zero-point correction 0.448944 Eh
Thermal correction to Energy 0.475203 Eh
Thermal correction to Enthalpy 0.476148 Eh
Thermal correction to Gibbs Free Energy 0.388359 Eh
Sum of electronic and zero-point Energies -962.131994 Eh
Sum of electronic and thermal Energies -962.105736 Eh
Sum of electronic and thermal Enthalpies -962.104791 Eh
Sum of electronic and thermal Free Energies -962.192580 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3746 0.6606 2.6206 3.0320

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.4865 -127.7477 -130.2249 0.1908 -6.9672 3.1875

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