GENERAL INFO

Title: 000049162
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29896
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: -763.019066732 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8575 0.3176 -0.3379 1.9145

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.3831 -96.5805 -101.9221 -4.7788 2.1782 -3.2988

JOB |

Energies

Energy Value Units
SCF Done: -763.019062610 Eh
Zero-point correction 0.259410 Eh
Thermal correction to Energy 0.276533 Eh
Thermal correction to Enthalpy 0.277477 Eh
Thermal correction to Gibbs Free Energy 0.213499 Eh
Sum of electronic and zero-point Energies -762.759652 Eh
Sum of electronic and thermal Energies -762.742530 Eh
Sum of electronic and thermal Enthalpies -762.741585 Eh
Sum of electronic and thermal Free Energies -762.805564 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8759 -0.2634 0.2736 1.9140

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.0784 -96.5873 -102.3661 5.1010 -1.9197 -2.7925

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