GENERAL INFO

Title: 000046576
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31056
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 23 N 2 O 2
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: -805.968353188 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.9210 -0.8540 -0.5058 6.9918

Quadrupole moment

XX YY ZZ XY XZ YZ
-25.4979 -90.5038 -100.0016 -6.1509 -3.4370 1.5603

JOB |

Energies

Energy Value Units
SCF Done: -805.968314546 Eh
Zero-point correction 0.353628 Eh
Thermal correction to Energy 0.373562 Eh
Thermal correction to Enthalpy 0.374506 Eh
Thermal correction to Gibbs Free Energy 0.303051 Eh
Sum of electronic and zero-point Energies -805.614687 Eh
Sum of electronic and thermal Energies -805.594753 Eh
Sum of electronic and thermal Enthalpies -805.593809 Eh
Sum of electronic and thermal Free Energies -805.665264 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.5201 -0.5680 -0.2786 6.5508

Quadrupole moment

XX YY ZZ XY XZ YZ
-27.2755 -89.6723 -100.2970 8.8678 1.5177 -0.0702

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