GENERAL INFO

Title: 000150801
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99707
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 17 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: -932.345847468 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3836 4.5191 -0.1244 4.5371

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.7047 -137.0406 -117.2168 6.9596 0.8039 -0.5557

JOB |

Energies

Energy Value Units
SCF Done: -932.345850202 Eh
Zero-point correction 0.293062 Eh
Thermal correction to Energy 0.312074 Eh
Thermal correction to Enthalpy 0.313018 Eh
Thermal correction to Gibbs Free Energy 0.243938 Eh
Sum of electronic and zero-point Energies -932.052788 Eh
Sum of electronic and thermal Energies -932.033776 Eh
Sum of electronic and thermal Enthalpies -932.032832 Eh
Sum of electronic and thermal Free Energies -932.101912 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6049 -4.4276 0.7840 4.5369

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.8420 -137.6005 -117.5339 -5.5926 0.8273 2.4260

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