GENERAL INFO

Title: 000001258
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8886
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: -1089.75372012 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5058 0.5619 2.9937 5.4388

Quadrupole moment

XX YY ZZ XY XZ YZ
-187.3158 -138.4374 -124.4298 25.7483 2.8980 6.0365

JOB |

Energies

Energy Value Units
SCF Done: -1089.75359337 Eh
Zero-point correction 0.354824 Eh
Thermal correction to Energy 0.375513 Eh
Thermal correction to Enthalpy 0.376457 Eh
Thermal correction to Gibbs Free Energy 0.303073 Eh
Sum of electronic and zero-point Energies -1089.398769 Eh
Sum of electronic and thermal Energies -1089.378081 Eh
Sum of electronic and thermal Enthalpies -1089.377136 Eh
Sum of electronic and thermal Free Energies -1089.450521 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2250 -0.3816 3.4033 5.4387

Quadrupole moment

XX YY ZZ XY XZ YZ
-189.9357 -133.9023 -125.7376 22.3372 -7.1326 -4.5870

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