GENERAL INFO

Title: 000018132
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15734
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 24 N 1 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -865.017761389 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
13.8375 2.1844 -3.4743 14.4333

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.8688 -92.5385 -104.3446 -1.5723 -3.4288 -7.7405

JOB |

Energies

Energy Value Units
SCF Done: -865.017649773 Eh
Zero-point correction 0.371232 Eh
Thermal correction to Energy 0.391092 Eh
Thermal correction to Enthalpy 0.392037 Eh
Thermal correction to Gibbs Free Energy 0.321219 Eh
Sum of electronic and zero-point Energies -864.646417 Eh
Sum of electronic and thermal Energies -864.626557 Eh
Sum of electronic and thermal Enthalpies -864.625613 Eh
Sum of electronic and thermal Free Energies -864.696431 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.9570 2.9913 1.9184 13.4355

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.9466 -88.7609 -107.8389 2.8379 -4.1837 -2.4055

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