GENERAL INFO

Title: 000030627
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20734
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 23 N 1 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: -1128.16938807 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3937 2.1391 2.7820 3.7759

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.7577 -136.5552 -120.4188 0.3776 20.9925 -9.4395

JOB |

Energies

Energy Value Units
SCF Done: -1128.16928694 Eh
Zero-point correction 0.371897 Eh
Thermal correction to Energy 0.397815 Eh
Thermal correction to Enthalpy 0.398759 Eh
Thermal correction to Gibbs Free Energy 0.310335 Eh
Sum of electronic and zero-point Energies -1127.797389 Eh
Sum of electronic and thermal Energies -1127.771472 Eh
Sum of electronic and thermal Enthalpies -1127.770528 Eh
Sum of electronic and thermal Free Energies -1127.858952 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3927 3.4578 -0.6086 3.7771

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.3196 -139.1449 -119.1481 -13.8751 16.2113 -6.5777

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