GENERAL INFO

Title: 000128190
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66242
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 21 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: -1203.95373780 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6735 0.2392 3.1221 3.2029

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.5954 -139.9404 -150.7880 -6.5841 4.1891 13.4795

JOB |

Energies

Energy Value Units
SCF Done: -1203.95377927 Eh
Zero-point correction 0.372417 Eh
Thermal correction to Energy 0.395638 Eh
Thermal correction to Enthalpy 0.396583 Eh
Thermal correction to Gibbs Free Energy 0.320794 Eh
Sum of electronic and zero-point Energies -1203.581362 Eh
Sum of electronic and thermal Energies -1203.558141 Eh
Sum of electronic and thermal Enthalpies -1203.557197 Eh
Sum of electronic and thermal Free Energies -1203.632985 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6355 0.2495 -3.1292 3.2028

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.0963 -140.1290 -151.3613 6.2688 3.7822 -13.4028

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