GENERAL INFO

Title: 000052251
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34068
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: -919.959237220 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1783 4.3586 -2.0646 4.8261

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.6075 -106.9810 -123.0707 23.7464 -5.9120 -0.9928

JOB |

Energies

Energy Value Units
SCF Done: -919.959125240 Eh
Zero-point correction 0.371121 Eh
Thermal correction to Energy 0.391939 Eh
Thermal correction to Enthalpy 0.392883 Eh
Thermal correction to Gibbs Free Energy 0.319086 Eh
Sum of electronic and zero-point Energies -919.588004 Eh
Sum of electronic and thermal Energies -919.567186 Eh
Sum of electronic and thermal Enthalpies -919.566242 Eh
Sum of electronic and thermal Free Energies -919.640039 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2238 4.6297 -1.3413 4.8253

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.3768 -107.5261 -123.1045 25.2460 -1.4814 2.4440

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