GENERAL INFO

Title: 000015943
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11122
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 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: -895.475739157 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0368 -5.1477 0.5166 5.5601

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.4844 -115.7111 -118.9683 -8.9732 -5.1796 -3.3876

JOB |

Energies

Energy Value Units
SCF Done: -895.475727874 Eh
Zero-point correction 0.309020 Eh
Thermal correction to Energy 0.329064 Eh
Thermal correction to Enthalpy 0.330008 Eh
Thermal correction to Gibbs Free Energy 0.257043 Eh
Sum of electronic and zero-point Energies -895.166707 Eh
Sum of electronic and thermal Energies -895.146664 Eh
Sum of electronic and thermal Enthalpies -895.145720 Eh
Sum of electronic and thermal Free Energies -895.218684 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8232 -3.4797 -3.9344 5.5598

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.5741 -118.3317 -114.9223 12.4577 3.4764 2.5586

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