GENERAL INFO

Title: 000200345
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120223
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 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: -1109.22018715 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0603 -0.9038 0.1176 6.1285

Quadrupole moment

XX YY ZZ XY XZ YZ
-185.8747 -145.5723 -140.4071 -11.5467 3.7506 1.4243

JOB |

Energies

Energy Value Units
SCF Done: -1109.22019406 Eh
Zero-point correction 0.397412 Eh
Thermal correction to Energy 0.419465 Eh
Thermal correction to Enthalpy 0.420409 Eh
Thermal correction to Gibbs Free Energy 0.343365 Eh
Sum of electronic and zero-point Energies -1108.822782 Eh
Sum of electronic and thermal Energies -1108.800729 Eh
Sum of electronic and thermal Enthalpies -1108.799785 Eh
Sum of electronic and thermal Free Energies -1108.876829 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0729 -0.7277 -0.3891 6.1287

Quadrupole moment

XX YY ZZ XY XZ YZ
-186.5953 -143.7880 -142.5744 -9.5196 -8.2537 -3.0945

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