GENERAL INFO

Title: 000133525
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68307
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 19 N 3 O 2
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: -744.319769163 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3528 -2.0901 -3.3843 5.2023

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.9949 -104.9676 -94.8614 9.9205 2.5951 -0.4458

JOB |

Energies

Energy Value Units
SCF Done: -744.319823636 Eh
Zero-point correction 0.298414 Eh
Thermal correction to Energy 0.314177 Eh
Thermal correction to Enthalpy 0.315122 Eh
Thermal correction to Gibbs Free Energy 0.254238 Eh
Sum of electronic and zero-point Energies -744.021409 Eh
Sum of electronic and thermal Energies -744.005646 Eh
Sum of electronic and thermal Enthalpies -744.004702 Eh
Sum of electronic and thermal Free Energies -744.065585 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3080 -0.9361 3.9046 5.2024

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.6015 -103.5894 -96.8503 -9.0390 5.8976 3.4416

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