GENERAL INFO

Title: 000107360
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85100
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 30 N 2 O 4
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: 2 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1112.33615868 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0009 -7.0222 -0.0055 7.0222

Quadrupole moment

XX YY ZZ XY XZ YZ
128.1022 -109.5401 -122.6486 0.0004 -3.7219 0.0115

JOB |

Energies

Energy Value Units
SCF Done: -1112.33615428 Eh
Zero-point correction 0.468407 Eh
Thermal correction to Energy 0.492099 Eh
Thermal correction to Enthalpy 0.493043 Eh
Thermal correction to Gibbs Free Energy 0.417049 Eh
Sum of electronic and zero-point Energies -1111.867748 Eh
Sum of electronic and thermal Energies -1111.844056 Eh
Sum of electronic and thermal Enthalpies -1111.843112 Eh
Sum of electronic and thermal Free Energies -1111.919105 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0008 6.6001 -0.0028 6.6001

Quadrupole moment

XX YY ZZ XY XZ YZ
128.1572 -110.1383 -122.7039 -0.0063 -0.0549 -0.0061

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