GENERAL INFO

Title: 000028983
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22717
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 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: -996.088967093 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0424 -1.8562 0.4834 1.9186

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.9174 -125.2590 -133.7460 21.3659 0.9449 1.1485

JOB |

Energies

Energy Value Units
SCF Done: -996.088975941 Eh
Zero-point correction 0.381835 Eh
Thermal correction to Energy 0.405968 Eh
Thermal correction to Enthalpy 0.406912 Eh
Thermal correction to Gibbs Free Energy 0.325769 Eh
Sum of electronic and zero-point Energies -995.707141 Eh
Sum of electronic and thermal Energies -995.683008 Eh
Sum of electronic and thermal Enthalpies -995.682063 Eh
Sum of electronic and thermal Free Energies -995.763206 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0673 -1.8563 0.4807 1.9187

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.3340 -125.5190 -133.6831 21.3238 0.9259 0.9918

Report data Creative Commons License
This HTML file Creative Commons License