GENERAL INFO

Title: 000154448
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97680
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 21 N 3 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: -1009.90756442 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4150 2.9605 -5.0183 7.9543

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.7566 -129.9299 -125.8393 16.1817 11.9464 -4.0831

JOB |

Energies

Energy Value Units
SCF Done: -1009.90759276 Eh
Zero-point correction 0.340934 Eh
Thermal correction to Energy 0.363524 Eh
Thermal correction to Enthalpy 0.364468 Eh
Thermal correction to Gibbs Free Energy 0.285145 Eh
Sum of electronic and zero-point Energies -1009.566658 Eh
Sum of electronic and thermal Energies -1009.544069 Eh
Sum of electronic and thermal Enthalpies -1009.543124 Eh
Sum of electronic and thermal Free Energies -1009.622447 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2985 2.2865 5.4750 7.9547

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.7547 -129.4703 -124.1343 -16.9941 10.8852 1.9837

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