GENERAL INFO

Title: 000015525
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11722
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: -919.984566902 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0269 -0.4932 0.9497 4.1667

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.5349 -129.4838 -116.8940 -2.2999 5.9219 -1.5760

JOB |

Energies

Energy Value Units
SCF Done: -919.984585151 Eh
Zero-point correction 0.375173 Eh
Thermal correction to Energy 0.394925 Eh
Thermal correction to Enthalpy 0.395869 Eh
Thermal correction to Gibbs Free Energy 0.326640 Eh
Sum of electronic and zero-point Energies -919.609412 Eh
Sum of electronic and thermal Energies -919.589660 Eh
Sum of electronic and thermal Enthalpies -919.588716 Eh
Sum of electronic and thermal Free Energies -919.657945 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0594 -0.0278 0.9410 4.1671

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.9919 -129.7924 -117.0095 -0.9798 6.2689 1.1098

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