GENERAL INFO

Title: 000026705
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18965
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 24 N 2 O 1
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: -769.686474119 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0383 2.2441 3.2430 3.9439

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.4808 -108.5004 -111.3068 4.6364 5.7341 2.8393

JOB |

Energies

Energy Value Units
SCF Done: -769.686453684 Eh
Zero-point correction 0.362204 Eh
Thermal correction to Energy 0.382710 Eh
Thermal correction to Enthalpy 0.383654 Eh
Thermal correction to Gibbs Free Energy 0.309223 Eh
Sum of electronic and zero-point Energies -769.324249 Eh
Sum of electronic and thermal Energies -769.303744 Eh
Sum of electronic and thermal Enthalpies -769.302799 Eh
Sum of electronic and thermal Free Energies -769.377230 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0315 -1.9156 -3.4475 3.9440

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.2298 -108.9888 -111.0279 -3.7664 -5.5698 3.0581

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