GENERAL INFO

Title: 000048448
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30332
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: -764.225308036 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4585 0.5976 0.6647 1.0046

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.4127 -102.7176 -96.2318 0.3898 3.5786 -5.4481

JOB |

Energies

Energy Value Units
SCF Done: -764.225286773 Eh
Zero-point correction 0.282282 Eh
Thermal correction to Energy 0.299029 Eh
Thermal correction to Enthalpy 0.299973 Eh
Thermal correction to Gibbs Free Energy 0.238225 Eh
Sum of electronic and zero-point Energies -763.943005 Eh
Sum of electronic and thermal Energies -763.926258 Eh
Sum of electronic and thermal Enthalpies -763.925314 Eh
Sum of electronic and thermal Free Energies -763.987062 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4598 -0.7473 -0.4887 1.0043

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.8197 -104.8597 -93.8078 -1.3207 -2.6463 -3.7368

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