GENERAL INFO

Title: 000115723
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89937
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 19 N 3 O 3
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: -1009.74122655 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5144 1.0680 -0.1090 3.6747

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.1938 -131.8166 -135.3733 -1.2727 1.6954 -5.1769

JOB |

Energies

Energy Value Units
SCF Done: -1009.74110199 Eh
Zero-point correction 0.329806 Eh
Thermal correction to Energy 0.348846 Eh
Thermal correction to Enthalpy 0.349790 Eh
Thermal correction to Gibbs Free Energy 0.279750 Eh
Sum of electronic and zero-point Energies -1009.411296 Eh
Sum of electronic and thermal Energies -1009.392256 Eh
Sum of electronic and thermal Enthalpies -1009.391312 Eh
Sum of electronic and thermal Free Energies -1009.461352 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4740 -0.6776 -0.9866 3.6744

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.2861 -138.6953 -128.0257 -0.1148 -3.6228 1.7132

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