GENERAL INFO

Title: 000274258
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170052
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H21N3O4
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: -1085.95513465 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.1912 -5.4421 0.9668 11.5936

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.1295 -124.9017 -141.3646 2.8290 9.9847 2.2523

JOB |

Energies

Energy Value Units
SCF Done: -1085.95513840 Eh
Zero-point correction 0.352026 Eh
Thermal correction to Energy 0.375178 Eh
Thermal correction to Enthalpy 0.376122 Eh
Thermal correction to Gibbs Free Energy 0.297196 Eh
Sum of electronic and zero-point Energies -1085.603112 Eh
Sum of electronic and thermal Energies -1085.579960 Eh
Sum of electronic and thermal Enthalpies -1085.579016 Eh
Sum of electronic and thermal Free Energies -1085.657943 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.0974 5.5102 1.4454 11.5935

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.0090 -125.2331 -141.6555 5.6155 -8.9631 -1.0640

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