GENERAL INFO

Title: 000130301
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66721
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 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: -1162.21401307 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0180 -2.7622 -5.5918 6.5552

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.8844 -144.3392 -137.9682 -12.9301 16.8854 0.0688

JOB |

Energies

Energy Value Units
SCF Done: -1162.21400319 Eh
Zero-point correction 0.364782 Eh
Thermal correction to Energy 0.390148 Eh
Thermal correction to Enthalpy 0.391092 Eh
Thermal correction to Gibbs Free Energy 0.304537 Eh
Sum of electronic and zero-point Energies -1161.849221 Eh
Sum of electronic and thermal Energies -1161.823855 Eh
Sum of electronic and thermal Enthalpies -1161.822911 Eh
Sum of electronic and thermal Free Energies -1161.909467 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0787 -2.3229 -5.7664 6.5551

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.8315 -143.8097 -137.8931 -14.6380 16.0479 -0.9493

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