GENERAL INFO

Title: 000065988
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39900
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 24 N 2 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: -1448.81589799 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6831 -2.5286 -2.5422 3.9610

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.8729 -162.3112 -161.0950 -14.4771 -13.0383 -1.5735

JOB |

Energies

Energy Value Units
SCF Done: -1448.81584602 Eh
Zero-point correction 0.422425 Eh
Thermal correction to Energy 0.451181 Eh
Thermal correction to Enthalpy 0.452126 Eh
Thermal correction to Gibbs Free Energy 0.360813 Eh
Sum of electronic and zero-point Energies -1448.393421 Eh
Sum of electronic and thermal Energies -1448.364665 Eh
Sum of electronic and thermal Enthalpies -1448.363720 Eh
Sum of electronic and thermal Free Energies -1448.455033 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2905 1.5862 -2.8152 3.9607

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.2141 -157.4490 -173.3863 -7.7687 14.5933 -0.0367

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