GENERAL INFO

Title: 000036711
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23672
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: -919.968364873 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9511 4.3044 3.2831 7.3362

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.1900 -123.1605 -118.4325 10.7875 12.6645 -8.0649

JOB |

Energies

Energy Value Units
SCF Done: -919.968316743 Eh
Zero-point correction 0.370604 Eh
Thermal correction to Energy 0.393455 Eh
Thermal correction to Enthalpy 0.394399 Eh
Thermal correction to Gibbs Free Energy 0.312954 Eh
Sum of electronic and zero-point Energies -919.597713 Eh
Sum of electronic and thermal Energies -919.574862 Eh
Sum of electronic and thermal Enthalpies -919.573918 Eh
Sum of electronic and thermal Free Energies -919.655363 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6510 3.9092 2.5685 7.3358

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.4955 -122.0194 -115.7817 13.3109 12.1235 -5.4261

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