GENERAL INFO

Title: 000059958
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37423
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 28 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: -1036.54604859 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1760 3.9515 0.5390 4.5431

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.3755 -137.0737 -139.4052 3.2501 -0.8452 -1.2629

JOB |

Energies

Energy Value Units
SCF Done: -1036.54594987 Eh
Zero-point correction 0.435975 Eh
Thermal correction to Energy 0.459432 Eh
Thermal correction to Enthalpy 0.460376 Eh
Thermal correction to Gibbs Free Energy 0.380609 Eh
Sum of electronic and zero-point Energies -1036.109975 Eh
Sum of electronic and thermal Energies -1036.086518 Eh
Sum of electronic and thermal Enthalpies -1036.085574 Eh
Sum of electronic and thermal Free Energies -1036.165341 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4372 3.8028 -0.4869 4.5429

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.3441 -138.5091 -139.2981 -2.4902 -0.3807 0.9700

Report data Creative Commons License
This HTML file Creative Commons License