GENERAL INFO

Title: 000096672
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64171
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 24 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: -1033.13714238 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3206 1.8798 -0.7124 4.7653

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.8446 -127.7199 -128.5918 -11.8428 -11.2350 3.8245

JOB |

Energies

Energy Value Units
SCF Done: -1033.13710656 Eh
Zero-point correction 0.386241 Eh
Thermal correction to Energy 0.406498 Eh
Thermal correction to Enthalpy 0.407442 Eh
Thermal correction to Gibbs Free Energy 0.336630 Eh
Sum of electronic and zero-point Energies -1032.750866 Eh
Sum of electronic and thermal Energies -1032.730609 Eh
Sum of electronic and thermal Enthalpies -1032.729664 Eh
Sum of electronic and thermal Free Energies -1032.800476 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2966 -1.9904 0.5358 4.7655

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.2813 -128.1595 -127.8732 10.4970 12.2187 3.9630

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