GENERAL INFO

Title: 000233864
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138485
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H23NO6
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: -1280.39557197 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2024 0.2600 -4.2113 5.9551

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.1912 -143.9129 -157.2864 9.8215 -0.9176 3.5833

JOB |

Energies

Energy Value Units
SCF Done: -1280.39560811 Eh
Zero-point correction 0.397233 Eh
Thermal correction to Energy 0.424130 Eh
Thermal correction to Enthalpy 0.425074 Eh
Thermal correction to Gibbs Free Energy 0.339042 Eh
Sum of electronic and zero-point Energies -1279.998375 Eh
Sum of electronic and thermal Energies -1279.971478 Eh
Sum of electronic and thermal Enthalpies -1279.970534 Eh
Sum of electronic and thermal Free Energies -1280.056566 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3476 0.6197 -4.0214 5.9546

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.1492 -143.5362 -157.2969 10.3483 0.6811 5.0003

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