GENERAL INFO

Title: 000100132
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82197
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 25 N 1 O 7
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: -1432.77182119 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7210 -5.8651 2.6936 7.4499

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.8292 -191.6437 -174.1139 5.8757 -7.5920 21.0584

JOB |

Energies

Energy Value Units
SCF Done: -1432.77186542 Eh
Zero-point correction 0.432319 Eh
Thermal correction to Energy 0.463313 Eh
Thermal correction to Enthalpy 0.464257 Eh
Thermal correction to Gibbs Free Energy 0.367149 Eh
Sum of electronic and zero-point Energies -1432.339547 Eh
Sum of electronic and thermal Energies -1432.308553 Eh
Sum of electronic and thermal Enthalpies -1432.307608 Eh
Sum of electronic and thermal Free Energies -1432.404716 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2391 -5.6441 2.3839 7.4504

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.5472 -193.1074 -171.4549 7.9173 -9.2558 18.5682

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