GENERAL INFO

Title: 000041367
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27468
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 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: -1242.26063423 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3328 -2.1377 -0.7602 3.2541

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.0010 -138.4106 -152.5780 7.8730 10.1640 -6.1858

JOB |

Energies

Energy Value Units
SCF Done: -1242.26058737 Eh
Zero-point correction 0.388054 Eh
Thermal correction to Energy 0.414940 Eh
Thermal correction to Enthalpy 0.415884 Eh
Thermal correction to Gibbs Free Energy 0.329378 Eh
Sum of electronic and zero-point Energies -1241.872533 Eh
Sum of electronic and thermal Energies -1241.845648 Eh
Sum of electronic and thermal Enthalpies -1241.844704 Eh
Sum of electronic and thermal Free Energies -1241.931209 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4080 -1.9519 0.9914 3.2544

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.0357 -136.9352 -154.0539 -7.6220 10.7948 4.6330

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