GENERAL INFO

Title: 000181165
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106327
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 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: -1089.82870994 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2703 -1.6435 -2.2955 3.0959

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.7611 -129.0939 -138.3098 9.5213 -5.5586 -3.4193

JOB |

Energies

Energy Value Units
SCF Done: -1089.82862545 Eh
Zero-point correction 0.354325 Eh
Thermal correction to Energy 0.374687 Eh
Thermal correction to Enthalpy 0.375631 Eh
Thermal correction to Gibbs Free Energy 0.304982 Eh
Sum of electronic and zero-point Energies -1089.474300 Eh
Sum of electronic and thermal Energies -1089.453939 Eh
Sum of electronic and thermal Enthalpies -1089.452995 Eh
Sum of electronic and thermal Free Energies -1089.523643 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5333 1.1714 -2.4209 3.0958

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.6807 -128.3581 -139.9389 10.7895 4.2378 -0.0728

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