GENERAL INFO

Title: 000050051
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33082
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: -919.971463615 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7331 -0.8386 -1.2437 2.2921

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.2439 -118.1155 -123.7994 6.7644 5.9083 -0.1126

JOB |

Energies

Energy Value Units
SCF Done: -919.971398483 Eh
Zero-point correction 0.371700 Eh
Thermal correction to Energy 0.394215 Eh
Thermal correction to Enthalpy 0.395159 Eh
Thermal correction to Gibbs Free Energy 0.316192 Eh
Sum of electronic and zero-point Energies -919.599698 Eh
Sum of electronic and thermal Energies -919.577184 Eh
Sum of electronic and thermal Enthalpies -919.576239 Eh
Sum of electronic and thermal Free Energies -919.655207 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7196 -1.0818 1.0621 2.2924

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.0086 -118.2578 -123.3637 -7.9399 3.3717 1.2994

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