GENERAL INFO

Title: 000040562
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25643
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 28 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: -1109.65772845 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1172 -0.6825 0.8860 6.2186

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.1955 -158.2552 -132.9183 -17.9755 -2.0958 4.1499

JOB |

Energies

Energy Value Units
SCF Done: -1109.65761417 Eh
Zero-point correction 0.425953 Eh
Thermal correction to Energy 0.449600 Eh
Thermal correction to Enthalpy 0.450544 Eh
Thermal correction to Gibbs Free Energy 0.371448 Eh
Sum of electronic and zero-point Energies -1109.231661 Eh
Sum of electronic and thermal Energies -1109.208015 Eh
Sum of electronic and thermal Enthalpies -1109.207070 Eh
Sum of electronic and thermal Free Energies -1109.286166 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7465 -1.2176 -2.0426 6.2191

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.4865 -161.1083 -131.8799 13.9746 -3.4235 -7.1379

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