GENERAL INFO

Title: 000194005
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115664
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 20 N 2 O 5
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: -1296.15038783 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.2091 -1.4516 3.2893 8.0559

Quadrupole moment

XX YY ZZ XY XZ YZ
-206.8677 -152.5404 -159.3471 -11.9830 6.8152 5.3262

JOB |

Energies

Energy Value Units
SCF Done: -1296.15034951 Eh
Zero-point correction 0.369449 Eh
Thermal correction to Energy 0.394558 Eh
Thermal correction to Enthalpy 0.395502 Eh
Thermal correction to Gibbs Free Energy 0.311167 Eh
Sum of electronic and zero-point Energies -1295.780900 Eh
Sum of electronic and thermal Energies -1295.755792 Eh
Sum of electronic and thermal Enthalpies -1295.754848 Eh
Sum of electronic and thermal Free Energies -1295.839183 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.4898 -0.4490 2.9342 8.0566

Quadrupole moment

XX YY ZZ XY XZ YZ
-209.5635 -150.2150 -158.6691 -3.9451 4.8878 3.8871

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