GENERAL INFO

Title: 000145896
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79071
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 22 N 2 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: -1182.31959688 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5924 0.8027 0.0856 1.7853

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.7277 -121.2803 -145.5987 13.3355 11.4398 -3.5585

JOB |

Energies

Energy Value Units
SCF Done: -1182.31957638 Eh
Zero-point correction 0.364462 Eh
Thermal correction to Energy 0.391273 Eh
Thermal correction to Enthalpy 0.392217 Eh
Thermal correction to Gibbs Free Energy 0.304873 Eh
Sum of electronic and zero-point Energies -1181.955115 Eh
Sum of electronic and thermal Energies -1181.928304 Eh
Sum of electronic and thermal Enthalpies -1181.927360 Eh
Sum of electronic and thermal Free Energies -1182.014704 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6634 -0.6441 0.0707 1.7851

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.5291 -111.7369 -145.2276 -4.3970 11.7261 1.0617

Report data Creative Commons License
This HTML file Creative Commons License