GENERAL INFO

Title: 000049214
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29880
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 16 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: -763.017489798 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4344 1.3685 0.2538 1.4580

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.5149 -102.5657 -103.4781 -5.8362 -0.4324 -0.2803

JOB |

Energies

Energy Value Units
SCF Done: -763.017461945 Eh
Zero-point correction 0.259322 Eh
Thermal correction to Energy 0.276581 Eh
Thermal correction to Enthalpy 0.277526 Eh
Thermal correction to Gibbs Free Energy 0.212568 Eh
Sum of electronic and zero-point Energies -762.758140 Eh
Sum of electronic and thermal Energies -762.740881 Eh
Sum of electronic and thermal Enthalpies -762.739936 Eh
Sum of electronic and thermal Free Energies -762.804894 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3184 -1.4229 -0.0468 1.4589

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.5842 -101.3474 -103.3456 6.9329 -0.7114 -0.5566

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