GENERAL INFO

Title: 000043419
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29356
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 23 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: -1280.44936317 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7041 -4.1797 0.4275 4.2601

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.9957 -161.8653 -151.3422 27.1884 4.2190 18.1248

JOB |

Energies

Energy Value Units
SCF Done: -1280.44915419 Eh
Zero-point correction 0.397412 Eh
Thermal correction to Energy 0.423906 Eh
Thermal correction to Enthalpy 0.424850 Eh
Thermal correction to Gibbs Free Energy 0.336497 Eh
Sum of electronic and zero-point Energies -1280.051742 Eh
Sum of electronic and thermal Energies -1280.025248 Eh
Sum of electronic and thermal Enthalpies -1280.024304 Eh
Sum of electronic and thermal Free Energies -1280.112657 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0029 2.9579 -2.8975 4.2603

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.4965 -140.6003 -170.2984 -23.8645 15.3324 6.4985

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