GENERAL INFO

Title: 000246217
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151838
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H24N2O6
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: -1107.37004198 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7412 -1.2379 1.2257 1.8932

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.3437 -127.7027 -121.2958 8.0755 -2.6253 5.5560

JOB |

Energies

Energy Value Units
SCF Done: -1107.36994960 Eh
Zero-point correction 0.378219 Eh
Thermal correction to Energy 0.403274 Eh
Thermal correction to Enthalpy 0.404218 Eh
Thermal correction to Gibbs Free Energy 0.320689 Eh
Sum of electronic and zero-point Energies -1106.991730 Eh
Sum of electronic and thermal Energies -1106.966676 Eh
Sum of electronic and thermal Enthalpies -1106.965732 Eh
Sum of electronic and thermal Free Energies -1107.049261 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1295 0.4628 1.4473 1.8933

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.9695 -127.7862 -125.8463 1.4160 1.0087 -8.2404

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