GENERAL INFO

Title: 000059682
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37586
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 24 N 2 O 3
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: -919.956106891 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6452 -2.9651 -0.4990 3.0752

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.1423 -119.0459 -117.1363 -20.2105 4.5319 -7.7394

JOB |

Energies

Energy Value Units
SCF Done: -919.956081243 Eh
Zero-point correction 0.370576 Eh
Thermal correction to Energy 0.393509 Eh
Thermal correction to Enthalpy 0.394453 Eh
Thermal correction to Gibbs Free Energy 0.315491 Eh
Sum of electronic and zero-point Energies -919.585505 Eh
Sum of electronic and thermal Energies -919.562573 Eh
Sum of electronic and thermal Enthalpies -919.561629 Eh
Sum of electronic and thermal Free Energies -919.640590 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5971 -2.5904 1.5455 3.0749

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.4628 -112.8449 -122.8464 21.3062 -3.7960 6.2404

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