GENERAL INFO

Title: 000182268
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118284
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 25 N 1 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: -1395.70833886 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1371 2.2554 -2.7677 4.1610

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.4022 -162.1622 -169.3948 6.6970 -11.3529 8.9997

JOB |

Energies

Energy Value Units
SCF Done: -1395.70831962 Eh
Zero-point correction 0.435876 Eh
Thermal correction to Energy 0.464418 Eh
Thermal correction to Enthalpy 0.465362 Eh
Thermal correction to Gibbs Free Energy 0.375454 Eh
Sum of electronic and zero-point Energies -1395.272444 Eh
Sum of electronic and thermal Energies -1395.243902 Eh
Sum of electronic and thermal Enthalpies -1395.242958 Eh
Sum of electronic and thermal Free Energies -1395.332866 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7476 -0.7586 -3.6988 4.1606

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.5233 -156.2928 -176.7652 1.4149 11.9357 -2.4985

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