GENERAL INFO

Title: 000032081
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19935
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 23 N 1 O 5
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: -1205.24119087 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5891 -1.0756 -0.7895 4.7791

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.7409 -155.4174 -142.7821 -9.5731 -12.6905 -4.4559

JOB |

Energies

Energy Value Units
SCF Done: -1205.24115475 Eh
Zero-point correction 0.389869 Eh
Thermal correction to Energy 0.415982 Eh
Thermal correction to Enthalpy 0.416926 Eh
Thermal correction to Gibbs Free Energy 0.332970 Eh
Sum of electronic and zero-point Energies -1204.851285 Eh
Sum of electronic and thermal Energies -1204.825173 Eh
Sum of electronic and thermal Enthalpies -1204.824229 Eh
Sum of electronic and thermal Free Energies -1204.908185 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5126 1.4549 -0.5977 4.7789

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.6789 -148.3824 -148.2748 16.8294 -1.4106 7.5297

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