GENERAL INFO

Title: 000194003
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115666
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: -1428.96636911 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6923 1.0842 -1.5617 4.1530

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.9235 -160.3789 -155.0886 7.4400 9.9965 1.6549

JOB |

Energies

Energy Value Units
SCF Done: -1428.96642060 Eh
Zero-point correction 0.405141 Eh
Thermal correction to Energy 0.433617 Eh
Thermal correction to Enthalpy 0.434561 Eh
Thermal correction to Gibbs Free Energy 0.346728 Eh
Sum of electronic and zero-point Energies -1428.561280 Eh
Sum of electronic and thermal Energies -1428.532804 Eh
Sum of electronic and thermal Enthalpies -1428.531859 Eh
Sum of electronic and thermal Free Energies -1428.619693 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6769 0.6050 1.8333 4.1529

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.5023 -155.0109 -153.8519 -3.3680 -7.4270 5.9544

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