GENERAL INFO

Title: 000148117
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80454
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: -1357.68793353 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0341 4.9408 0.3854 5.8108

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.8496 -190.6144 -159.3470 -11.4586 7.0882 -10.6227

JOB |

Energies

Energy Value Units
SCF Done: -1357.68795276 Eh
Zero-point correction 0.429491 Eh
Thermal correction to Energy 0.458840 Eh
Thermal correction to Enthalpy 0.459784 Eh
Thermal correction to Gibbs Free Energy 0.366868 Eh
Sum of electronic and zero-point Energies -1357.258462 Eh
Sum of electronic and thermal Energies -1357.229113 Eh
Sum of electronic and thermal Enthalpies -1357.228169 Eh
Sum of electronic and thermal Free Energies -1357.321085 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5731 -5.2077 0.1392 5.8104

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.2258 -193.8490 -156.8973 7.1921 -9.0541 -6.1025

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