GENERAL INFO

Title: 000048417
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30408
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: -763.039536779 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9323 0.6727 -0.1725 2.0533

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.2291 -97.5888 -103.4097 -5.3997 1.1536 -1.5067

JOB |

Energies

Energy Value Units
SCF Done: -763.039501358 Eh
Zero-point correction 0.263701 Eh
Thermal correction to Energy 0.278886 Eh
Thermal correction to Enthalpy 0.279830 Eh
Thermal correction to Gibbs Free Energy 0.221458 Eh
Sum of electronic and zero-point Energies -762.775801 Eh
Sum of electronic and thermal Energies -762.760615 Eh
Sum of electronic and thermal Enthalpies -762.759671 Eh
Sum of electronic and thermal Free Energies -762.818044 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9333 -0.6416 -0.2608 2.0536

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.3831 -98.1725 -102.7803 -5.1922 -2.0304 2.3585

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