GENERAL INFO

Title: 000128714
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67632
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: -1242.31996523 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9412 -1.0306 -2.9300 3.2455

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.6019 -147.2553 -156.1472 12.3580 23.6945 2.4857

JOB |

Energies

Energy Value Units
SCF Done: -1242.31995618 Eh
Zero-point correction 0.386807 Eh
Thermal correction to Energy 0.414757 Eh
Thermal correction to Enthalpy 0.415701 Eh
Thermal correction to Gibbs Free Energy 0.322794 Eh
Sum of electronic and zero-point Energies -1241.933149 Eh
Sum of electronic and thermal Energies -1241.905199 Eh
Sum of electronic and thermal Enthalpies -1241.904255 Eh
Sum of electronic and thermal Free Energies -1241.997162 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8811 1.2621 2.8578 3.2460

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.9164 -149.8914 -155.3447 -14.2170 -23.2333 -0.1239

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