GENERAL INFO

Title: 000129343
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67263
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 22 N 2 O 8
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: -1256.48548525 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5820 -4.0564 -1.2897 5.5631

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.5379 -152.8425 -144.7798 -2.9131 -5.3622 -5.5442

JOB |

Energies

Energy Value Units
SCF Done: -1256.48548100 Eh
Zero-point correction 0.366028 Eh
Thermal correction to Energy 0.390971 Eh
Thermal correction to Enthalpy 0.391915 Eh
Thermal correction to Gibbs Free Energy 0.311360 Eh
Sum of electronic and zero-point Energies -1256.119453 Eh
Sum of electronic and thermal Energies -1256.094510 Eh
Sum of electronic and thermal Enthalpies -1256.093566 Eh
Sum of electronic and thermal Free Energies -1256.174121 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0823 3.7787 0.0253 5.5627

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.2630 -154.1343 -142.1246 4.0325 4.3380 -2.3752

Report data Creative Commons License
This HTML file Creative Commons License