GENERAL INFO

Title: 000256069
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155907
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H19N3O4
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: -1008.60545179 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.0741 -4.6270 2.8605 9.7356

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.2188 -127.2038 -125.9142 1.5239 1.5223 3.8813

JOB |

Energies

Energy Value Units
SCF Done: -1008.60530563 Eh
Zero-point correction 0.320726 Eh
Thermal correction to Energy 0.340793 Eh
Thermal correction to Enthalpy 0.341738 Eh
Thermal correction to Gibbs Free Energy 0.270515 Eh
Sum of electronic and zero-point Energies -1008.284580 Eh
Sum of electronic and thermal Energies -1008.264512 Eh
Sum of electronic and thermal Enthalpies -1008.263568 Eh
Sum of electronic and thermal Free Energies -1008.334791 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.1113 -5.2078 1.3651 9.7354

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.9513 -129.5638 -123.1353 0.4483 2.0579 1.4337

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