GENERAL INFO

Title: 000022581
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19158
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 27 N 1 O 6
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: -1130.46059112 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3402 0.6830 0.4278 5.4007

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.8781 -138.4007 -138.1533 -5.6433 -12.6441 6.4997

JOB |

Energies

Energy Value Units
SCF Done: -1130.46051660 Eh
Zero-point correction 0.416017 Eh
Thermal correction to Energy 0.440464 Eh
Thermal correction to Enthalpy 0.441409 Eh
Thermal correction to Gibbs Free Energy 0.363662 Eh
Sum of electronic and zero-point Energies -1130.044499 Eh
Sum of electronic and thermal Energies -1130.020052 Eh
Sum of electronic and thermal Enthalpies -1130.019108 Eh
Sum of electronic and thermal Free Energies -1130.096854 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3967 0.1153 -0.1751 5.4007

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.0093 -143.1693 -137.7058 -0.1568 -13.7404 3.4070

Report data Creative Commons License
This HTML file Creative Commons License