GENERAL INFO

Title: 000041354
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27519
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: -1242.32419897 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2001 0.8268 -0.1598 4.2837

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.5091 -134.9804 -156.5574 -13.5536 0.8722 -3.0529

JOB |

Energies

Energy Value Units
SCF Done: -1242.32417784 Eh
Zero-point correction 0.388809 Eh
Thermal correction to Energy 0.414783 Eh
Thermal correction to Enthalpy 0.415727 Eh
Thermal correction to Gibbs Free Energy 0.332131 Eh
Sum of electronic and zero-point Energies -1241.935369 Eh
Sum of electronic and thermal Energies -1241.909395 Eh
Sum of electronic and thermal Enthalpies -1241.908451 Eh
Sum of electronic and thermal Free Energies -1241.992047 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1949 -0.7527 -0.4315 4.2837

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.6872 -134.5350 -156.6834 -13.4764 -1.2246 2.2647

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