GENERAL INFO

Title: 000124903
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90684
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: -1428.96257064 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9563 1.1731 0.5353 4.1611

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.8561 -175.6910 -154.7863 -7.9740 -19.1763 -3.0686

JOB |

Energies

Energy Value Units
SCF Done: -1428.96249927 Eh
Zero-point correction 0.404492 Eh
Thermal correction to Energy 0.431910 Eh
Thermal correction to Enthalpy 0.432854 Eh
Thermal correction to Gibbs Free Energy 0.347124 Eh
Sum of electronic and zero-point Energies -1428.558007 Eh
Sum of electronic and thermal Energies -1428.530589 Eh
Sum of electronic and thermal Enthalpies -1428.529645 Eh
Sum of electronic and thermal Free Energies -1428.615376 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1003 0.0009 -0.7048 4.1605

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.3001 -170.0298 -156.2800 11.0882 19.4550 1.9644

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