GENERAL INFO

Title: 000192018
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114768
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 25 N 1 O 13
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: -1731.38479078 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.0308 4.3744 -2.2739 8.5871

Quadrupole moment

XX YY ZZ XY XZ YZ
-205.6806 -182.8561 -184.3639 21.3921 -21.0226 -11.8865

JOB |

Energies

Energy Value Units
SCF Done: -1731.38487497 Eh
Zero-point correction 0.438573 Eh
Thermal correction to Energy 0.469874 Eh
Thermal correction to Enthalpy 0.470818 Eh
Thermal correction to Gibbs Free Energy 0.376297 Eh
Sum of electronic and zero-point Energies -1730.946302 Eh
Sum of electronic and thermal Energies -1730.915001 Eh
Sum of electronic and thermal Enthalpies -1730.914057 Eh
Sum of electronic and thermal Free Energies -1731.008578 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.3610 -4.3995 0.4284 8.5862

Quadrupole moment

XX YY ZZ XY XZ YZ
-212.3798 -172.7829 -189.4383 24.7801 7.6480 13.2026

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