GENERAL INFO

Title: 000070178
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47365
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 21 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: -896.788691505 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2231 0.4696 0.2149 4.2546

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.9432 -114.6998 -120.5968 7.0657 -4.7793 -5.6173

JOB |

Energies

Energy Value Units
SCF Done: -896.788566981 Eh
Zero-point correction 0.337749 Eh
Thermal correction to Energy 0.354764 Eh
Thermal correction to Enthalpy 0.355709 Eh
Thermal correction to Gibbs Free Energy 0.291812 Eh
Sum of electronic and zero-point Energies -896.450818 Eh
Sum of electronic and thermal Energies -896.433803 Eh
Sum of electronic and thermal Enthalpies -896.432858 Eh
Sum of electronic and thermal Free Energies -896.496755 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2411 -0.2016 0.2689 4.2544

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.0328 -122.5466 -112.4940 -1.8183 8.1865 -3.8882

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