GENERAL INFO

Title: 000057289
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36076
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: -962.563659692 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3490 0.8599 3.1111 3.2466

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.8331 -130.2734 -132.7038 -3.2567 -9.4369 -4.3775

JOB |

Energies

Energy Value Units
SCF Done: -962.563563683 Eh
Zero-point correction 0.448318 Eh
Thermal correction to Energy 0.474713 Eh
Thermal correction to Enthalpy 0.475657 Eh
Thermal correction to Gibbs Free Energy 0.388249 Eh
Sum of electronic and zero-point Energies -962.115245 Eh
Sum of electronic and thermal Energies -962.088851 Eh
Sum of electronic and thermal Enthalpies -962.087906 Eh
Sum of electronic and thermal Free Energies -962.175315 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4070 1.5943 2.7981 3.2460

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.9234 -126.7994 -131.0936 -4.5514 -9.5236 0.1528

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