GENERAL INFO

Title: 000056636
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36346
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: -744.258473641 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3284 -0.7543 -2.1696 3.2708

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.0401 -102.1112 -97.2862 -16.1262 7.8742 2.2527

JOB |

Energies

Energy Value Units
SCF Done: -744.258454537 Eh
Zero-point correction 0.291173 Eh
Thermal correction to Energy 0.308935 Eh
Thermal correction to Enthalpy 0.309880 Eh
Thermal correction to Gibbs Free Energy 0.243977 Eh
Sum of electronic and zero-point Energies -743.967282 Eh
Sum of electronic and thermal Energies -743.949519 Eh
Sum of electronic and thermal Enthalpies -743.948575 Eh
Sum of electronic and thermal Free Energies -744.014477 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3799 0.9926 -2.0124 3.2709

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.8816 -97.5417 -99.1668 -16.6864 -7.2081 -1.6434

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