GENERAL INFO

Title: 000127221
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67791
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 23 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: -1541.95811575 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2037 1.1546 -0.5654 1.3017

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.0206 -145.3653 -166.7653 0.2604 11.3350 5.1671

JOB |

Energies

Energy Value Units
SCF Done: -1541.95810051 Eh
Zero-point correction 0.399409 Eh
Thermal correction to Energy 0.429350 Eh
Thermal correction to Enthalpy 0.430294 Eh
Thermal correction to Gibbs Free Energy 0.337225 Eh
Sum of electronic and zero-point Energies -1541.558691 Eh
Sum of electronic and thermal Energies -1541.528751 Eh
Sum of electronic and thermal Enthalpies -1541.527807 Eh
Sum of electronic and thermal Free Energies -1541.620875 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7207 0.9139 -0.5842 1.3023

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.3875 -159.3095 -166.4185 12.5572 11.2232 -5.0435

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