GENERAL INFO

Title: 000182453
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114258
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 21 N 1 O 4
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: -900.543411660 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7032 1.8370 -0.8625 6.0535

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.1507 -93.0185 -117.5009 -5.4496 5.6812 1.7559

JOB |

Energies

Energy Value Units
SCF Done: -900.543369105 Eh
Zero-point correction 0.332796 Eh
Thermal correction to Energy 0.352970 Eh
Thermal correction to Enthalpy 0.353914 Eh
Thermal correction to Gibbs Free Energy 0.283707 Eh
Sum of electronic and zero-point Energies -900.210573 Eh
Sum of electronic and thermal Energies -900.190399 Eh
Sum of electronic and thermal Enthalpies -900.189455 Eh
Sum of electronic and thermal Free Energies -900.259662 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7696 1.6201 0.8536 6.0533

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.0340 -92.6554 -117.3269 3.4415 5.2366 -3.4341

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