GENERAL INFO

Title: 000106468
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84480
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: -1029.73300447 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8808 1.1598 -0.5486 2.2767

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.1375 -120.5712 -119.6776 -36.7078 -5.8796 0.4930

JOB |

Energies

Energy Value Units
SCF Done: -1029.73302392 Eh
Zero-point correction 0.326470 Eh
Thermal correction to Energy 0.349756 Eh
Thermal correction to Enthalpy 0.350700 Eh
Thermal correction to Gibbs Free Energy 0.271269 Eh
Sum of electronic and zero-point Energies -1029.406554 Eh
Sum of electronic and thermal Energies -1029.383268 Eh
Sum of electronic and thermal Enthalpies -1029.382324 Eh
Sum of electronic and thermal Free Energies -1029.461754 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8133 -1.2569 0.5615 2.2766

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.5511 -127.8738 -119.8627 39.4193 3.4063 -2.5696

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