GENERAL INFO

Title: 000297847
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188979
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H24N2O6
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: -1373.79461713 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2048 0.2051 0.1883 5.2123

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.7549 -167.9572 -161.5094 3.4237 -7.9625 -11.5212

JOB |

Energies

Energy Value Units
SCF Done: -1373.79454850 Eh
Zero-point correction 0.420184 Eh
Thermal correction to Energy 0.448693 Eh
Thermal correction to Enthalpy 0.449638 Eh
Thermal correction to Gibbs Free Energy 0.355027 Eh
Sum of electronic and zero-point Energies -1373.374364 Eh
Sum of electronic and thermal Energies -1373.345855 Eh
Sum of electronic and thermal Enthalpies -1373.344911 Eh
Sum of electronic and thermal Free Energies -1373.439522 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1607 -0.6865 -0.2262 5.2110

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.4055 -170.5401 -158.8252 3.5166 -8.5823 -9.8476

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