GENERAL INFO

Title: 000119547
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90237
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 25 N 1 O 11
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: -1428.96149757 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4748 1.7237 -2.4067 3.8585

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.5848 -149.8576 -143.2147 -15.8074 -0.4843 -15.8088

JOB |

Energies

Energy Value Units
SCF Done: -1428.96163663 Eh
Zero-point correction 0.403544 Eh
Thermal correction to Energy 0.432226 Eh
Thermal correction to Enthalpy 0.433170 Eh
Thermal correction to Gibbs Free Energy 0.343693 Eh
Sum of electronic and zero-point Energies -1428.558092 Eh
Sum of electronic and thermal Energies -1428.529411 Eh
Sum of electronic and thermal Enthalpies -1428.528467 Eh
Sum of electronic and thermal Free Energies -1428.617944 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1337 -0.6897 2.1431 3.8586

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.6661 -162.2441 -143.7723 16.0494 -5.8064 -12.8754

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