GENERAL INFO

Title: 000093808
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64930
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 28 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1111.67155285 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2357 1.2923 -2.5335 4.3080

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.5192 -142.1563 -151.0773 -3.8151 -0.0660 4.0951

JOB |

Energies

Energy Value Units
SCF Done: -1111.67156606 Eh
Zero-point correction 0.438509 Eh
Thermal correction to Energy 0.464630 Eh
Thermal correction to Enthalpy 0.465574 Eh
Thermal correction to Gibbs Free Energy 0.377896 Eh
Sum of electronic and zero-point Energies -1111.233057 Eh
Sum of electronic and thermal Energies -1111.206936 Eh
Sum of electronic and thermal Enthalpies -1111.205992 Eh
Sum of electronic and thermal Free Energies -1111.293670 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9941 2.0376 2.3321 4.3076

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.4009 -143.9643 -150.3595 2.5195 -0.5996 -5.0519

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