GENERAL INFO

Title: 000208475
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122039
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: -962.578354604 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8310 1.6581 1.5838 2.4390

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.7218 -129.0410 -139.4810 -7.1781 -2.7611 -2.5594

JOB |

Energies

Energy Value Units
SCF Done: -962.578323483 Eh
Zero-point correction 0.449859 Eh
Thermal correction to Energy 0.475130 Eh
Thermal correction to Enthalpy 0.476074 Eh
Thermal correction to Gibbs Free Energy 0.389709 Eh
Sum of electronic and zero-point Energies -962.128465 Eh
Sum of electronic and thermal Energies -962.103193 Eh
Sum of electronic and thermal Enthalpies -962.102249 Eh
Sum of electronic and thermal Free Energies -962.188615 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3989 -1.8706 -1.5133 2.4390

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.0360 -131.7019 -139.1667 6.3009 0.1721 -4.2167

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