GENERAL INFO

Title: 000054500
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34755
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 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: -958.027621602 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0686 4.2401 -2.0674 4.7178

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.2565 -118.2532 -127.8779 -4.5775 3.7751 -3.9103

JOB |

Energies

Energy Value Units
SCF Done: -958.027592168 Eh
Zero-point correction 0.380606 Eh
Thermal correction to Energy 0.401914 Eh
Thermal correction to Enthalpy 0.402858 Eh
Thermal correction to Gibbs Free Energy 0.326618 Eh
Sum of electronic and zero-point Energies -957.646986 Eh
Sum of electronic and thermal Energies -957.625678 Eh
Sum of electronic and thermal Enthalpies -957.624734 Eh
Sum of electronic and thermal Free Energies -957.700974 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0715 4.3922 1.7207 4.7178

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.5980 -117.7885 -128.4625 5.9494 3.5106 3.0928

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