GENERAL INFO

Title: 000196989
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117401
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 25 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: -1357.70198294 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7942 -4.3383 -0.6793 6.5013

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.5530 -173.8798 -162.9570 -20.0344 11.3751 9.8168

JOB |

Energies

Energy Value Units
SCF Done: -1357.70195932 Eh
Zero-point correction 0.429082 Eh
Thermal correction to Energy 0.459090 Eh
Thermal correction to Enthalpy 0.460034 Eh
Thermal correction to Gibbs Free Energy 0.366059 Eh
Sum of electronic and zero-point Energies -1357.272877 Eh
Sum of electronic and thermal Energies -1357.242869 Eh
Sum of electronic and thermal Enthalpies -1357.241925 Eh
Sum of electronic and thermal Free Energies -1357.335901 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5807 -4.5765 0.5937 6.5023

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.6959 -175.3711 -163.4111 19.0092 10.3527 -10.6279

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