GENERAL INFO

Title: 000066571
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39352
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 20 N 2 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: -1029.69773396 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8844 3.2248 -0.1077 6.7110

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.3241 -109.2325 -122.7092 -28.9624 4.5917 4.0312

JOB |

Energies

Energy Value Units
SCF Done: -1029.69772198 Eh
Zero-point correction 0.330567 Eh
Thermal correction to Energy 0.351807 Eh
Thermal correction to Enthalpy 0.352751 Eh
Thermal correction to Gibbs Free Energy 0.278905 Eh
Sum of electronic and zero-point Energies -1029.367155 Eh
Sum of electronic and thermal Energies -1029.345915 Eh
Sum of electronic and thermal Enthalpies -1029.344971 Eh
Sum of electronic and thermal Free Energies -1029.418816 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7861 -3.3919 -0.2308 6.7109

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.4479 -110.8481 -122.3804 30.4486 -1.0236 1.9285

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