GENERAL INFO

Title: 000226587
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143879
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H19N3O3
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: -895.607808904 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9375 -6.6339 -0.0150 6.9111

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.0800 -130.2754 -101.1220 -20.1515 6.3278 -5.6713

JOB |

Energies

Energy Value Units
SCF Done: -895.607720773 Eh
Zero-point correction 0.312344 Eh
Thermal correction to Energy 0.331771 Eh
Thermal correction to Enthalpy 0.332715 Eh
Thermal correction to Gibbs Free Energy 0.262443 Eh
Sum of electronic and zero-point Energies -895.295377 Eh
Sum of electronic and thermal Energies -895.275950 Eh
Sum of electronic and thermal Enthalpies -895.275005 Eh
Sum of electronic and thermal Free Energies -895.345278 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1626 4.3004 -4.9592 6.9111

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.1670 -121.5356 -113.2642 8.3042 -20.2982 17.2351

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