GENERAL INFO

Title: 000272089
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171585
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H23NO9
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: -1467.70173927 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8599 0.6574 -0.2020 4.9083

Quadrupole moment

XX YY ZZ XY XZ YZ
-205.2784 -166.8799 -169.0535 7.5594 -14.4469 6.1080

JOB |

Energies

Energy Value Units
SCF Done: -1467.70155946 Eh
Zero-point correction 0.402367 Eh
Thermal correction to Energy 0.430102 Eh
Thermal correction to Enthalpy 0.431047 Eh
Thermal correction to Gibbs Free Energy 0.341574 Eh
Sum of electronic and zero-point Energies -1467.299192 Eh
Sum of electronic and thermal Energies -1467.271457 Eh
Sum of electronic and thermal Enthalpies -1467.270513 Eh
Sum of electronic and thermal Free Energies -1467.359985 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8531 0.6238 -0.3958 4.9090

Quadrupole moment

XX YY ZZ XY XZ YZ
-207.1119 -165.1533 -170.2306 5.1809 -14.5186 5.4246

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