GENERAL INFO

Title: 000189248
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117157
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 22 N 4 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: -1481.88372583 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5550 -2.4163 -3.1133 4.6967

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.1522 -182.2872 -177.7975 -5.3140 -12.3606 18.9945

JOB |

Energies

Energy Value Units
SCF Done: -1481.88369388 Eh
Zero-point correction 0.407349 Eh
Thermal correction to Energy 0.436250 Eh
Thermal correction to Enthalpy 0.437194 Eh
Thermal correction to Gibbs Free Energy 0.346315 Eh
Sum of electronic and zero-point Energies -1481.476345 Eh
Sum of electronic and thermal Energies -1481.447444 Eh
Sum of electronic and thermal Enthalpies -1481.446500 Eh
Sum of electronic and thermal Free Energies -1481.537379 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4663 2.5619 -3.0681 4.6967

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.5062 -185.4817 -172.9906 3.0595 17.1904 -16.3363

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