GENERAL INFO

Title: 000106589
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84420
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 18 N 2 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: -764.127236516 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2026 -3.7806 -1.8003 5.2717

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.7594 -83.8145 -100.6241 5.9570 1.1582 -3.0750

JOB |

Energies

Energy Value Units
SCF Done: -764.127277918 Eh
Zero-point correction 0.276675 Eh
Thermal correction to Energy 0.295647 Eh
Thermal correction to Enthalpy 0.296591 Eh
Thermal correction to Gibbs Free Energy 0.229008 Eh
Sum of electronic and zero-point Energies -763.850603 Eh
Sum of electronic and thermal Energies -763.831631 Eh
Sum of electronic and thermal Enthalpies -763.830687 Eh
Sum of electronic and thermal Free Energies -763.898270 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0915 -3.0484 1.3251 5.2716

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.9785 -82.4861 -100.3408 -4.6877 3.3997 1.4483

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