GENERAL INFO

Title: 000111535
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88439
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: -919.952831165 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2977 3.6046 -0.2895 4.2844

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.1561 -109.0841 -126.1048 -11.3769 -3.9621 -2.5674

JOB |

Energies

Energy Value Units
SCF Done: -919.952844032 Eh
Zero-point correction 0.370522 Eh
Thermal correction to Energy 0.393443 Eh
Thermal correction to Enthalpy 0.394387 Eh
Thermal correction to Gibbs Free Energy 0.316137 Eh
Sum of electronic and zero-point Energies -919.582322 Eh
Sum of electronic and thermal Energies -919.559401 Eh
Sum of electronic and thermal Enthalpies -919.558457 Eh
Sum of electronic and thermal Free Energies -919.636707 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4846 -3.4123 -0.7316 4.2840

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.6492 -106.9614 -124.8841 -13.0642 6.3891 1.4732

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