GENERAL INFO

Title: 000029210
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22576
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: -919.963756703 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3880 3.0079 -0.8774 5.3918

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.8241 -111.3984 -124.1636 -0.3936 -3.9820 1.3647

JOB |

Energies

Energy Value Units
SCF Done: -919.963746333 Eh
Zero-point correction 0.370405 Eh
Thermal correction to Energy 0.392490 Eh
Thermal correction to Enthalpy 0.393435 Eh
Thermal correction to Gibbs Free Energy 0.317721 Eh
Sum of electronic and zero-point Energies -919.593341 Eh
Sum of electronic and thermal Energies -919.571256 Eh
Sum of electronic and thermal Enthalpies -919.570312 Eh
Sum of electronic and thermal Free Energies -919.646026 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0540 -3.3446 -1.2054 5.3920

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.3795 -110.5637 -123.9906 -4.7340 0.4855 -0.1440

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