GENERAL INFO

Title: 000126893
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67856
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 21 N 3 O 4
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: -895.707996765 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2912 1.1973 4.0270 5.3369

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.3762 -109.6309 -107.3544 -2.3227 9.0183 -0.6877

JOB |

Energies

Energy Value Units
SCF Done: -895.707947284 Eh
Zero-point correction 0.325545 Eh
Thermal correction to Energy 0.345226 Eh
Thermal correction to Enthalpy 0.346170 Eh
Thermal correction to Gibbs Free Energy 0.275686 Eh
Sum of electronic and zero-point Energies -895.382403 Eh
Sum of electronic and thermal Energies -895.362721 Eh
Sum of electronic and thermal Enthalpies -895.361777 Eh
Sum of electronic and thermal Free Energies -895.432261 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1682 -0.9879 4.1799 5.3372

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.0265 -109.4170 -107.4148 -2.3205 -7.4892 0.7550

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