GENERAL INFO

Title: 000261327
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169348
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H23N3O8
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: -1577.96628217 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.7988 -0.0949 0.6386 9.8200

Quadrupole moment

XX YY ZZ XY XZ YZ
-187.0027 -221.8587 -200.1268 -12.0815 3.8406 -17.9470

JOB |

Energies

Energy Value Units
SCF Done: -1577.96622526 Eh
Zero-point correction 0.419226 Eh
Thermal correction to Energy 0.449614 Eh
Thermal correction to Enthalpy 0.450558 Eh
Thermal correction to Gibbs Free Energy 0.351032 Eh
Sum of electronic and zero-point Energies -1577.546999 Eh
Sum of electronic and thermal Energies -1577.516611 Eh
Sum of electronic and thermal Enthalpies -1577.515667 Eh
Sum of electronic and thermal Free Energies -1577.615193 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4963 -8.7284 -0.0491 9.8186

Quadrupole moment

XX YY ZZ XY XZ YZ
-227.7732 -197.7870 -189.0568 13.2228 -6.1498 -7.3037

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