GENERAL INFO

Title: 000203174
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120913
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: -1111.72527646 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7633 0.3469 -0.1945 0.8607

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.8353 -150.8598 -146.6320 20.1803 7.4505 1.2114

JOB |

Energies

Energy Value Units
SCF Done: -1111.72530031 Eh
Zero-point correction 0.437418 Eh
Thermal correction to Energy 0.464227 Eh
Thermal correction to Enthalpy 0.465172 Eh
Thermal correction to Gibbs Free Energy 0.375959 Eh
Sum of electronic and zero-point Energies -1111.287882 Eh
Sum of electronic and thermal Energies -1111.261073 Eh
Sum of electronic and thermal Enthalpies -1111.260129 Eh
Sum of electronic and thermal Free Energies -1111.349342 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7647 0.2441 0.3102 0.8605

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.0350 -150.2634 -147.8032 -20.9770 -0.4425 -1.9317

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