GENERAL INFO

Title: 000214568
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127958
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H21N2O3
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: -879.934143141 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.4250 2.6677 -0.4561 9.8059

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.1542 -91.3759 -106.5203 8.5636 1.6425 1.5571

JOB |

Energies

Energy Value Units
SCF Done: -879.934111471 Eh
Zero-point correction 0.335805 Eh
Thermal correction to Energy 0.354597 Eh
Thermal correction to Enthalpy 0.355541 Eh
Thermal correction to Gibbs Free Energy 0.288207 Eh
Sum of electronic and zero-point Energies -879.598307 Eh
Sum of electronic and thermal Energies -879.579515 Eh
Sum of electronic and thermal Enthalpies -879.578570 Eh
Sum of electronic and thermal Free Energies -879.645905 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.5728 3.4931 -0.0916 10.1906

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.7372 -89.9611 -106.7514 -10.9731 2.6787 -0.4320

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