GENERAL INFO

Title: 000294930
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185893
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: -1373.79702730 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2221 1.7720 0.7882 1.9521

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.7078 -175.5194 -167.9804 -16.3025 -1.0209 -2.1326

JOB |

Energies

Energy Value Units
SCF Done: -1373.79707262 Eh
Zero-point correction 0.419269 Eh
Thermal correction to Energy 0.448407 Eh
Thermal correction to Enthalpy 0.449351 Eh
Thermal correction to Gibbs Free Energy 0.353362 Eh
Sum of electronic and zero-point Energies -1373.377803 Eh
Sum of electronic and thermal Energies -1373.348666 Eh
Sum of electronic and thermal Enthalpies -1373.347721 Eh
Sum of electronic and thermal Free Energies -1373.443710 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1449 1.8093 -0.7173 1.9517

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.0841 -173.9670 -167.8081 18.0399 -0.8078 1.5266

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