GENERAL INFO

Title: 000049323
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29820
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: -763.016294415 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8949 0.9446 -0.2986 1.3350

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.9597 -94.0306 -102.1986 -1.5974 0.5097 -3.4377

JOB |

Energies

Energy Value Units
SCF Done: -763.016264543 Eh
Zero-point correction 0.259695 Eh
Thermal correction to Energy 0.276605 Eh
Thermal correction to Enthalpy 0.277549 Eh
Thermal correction to Gibbs Free Energy 0.214212 Eh
Sum of electronic and zero-point Energies -762.756569 Eh
Sum of electronic and thermal Energies -762.739660 Eh
Sum of electronic and thermal Enthalpies -762.738716 Eh
Sum of electronic and thermal Free Energies -762.802052 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9753 -0.8812 0.2307 1.3345

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.6626 -93.9463 -102.5889 2.4980 -0.6725 -2.8720

Report data Creative Commons License
This HTML file Creative Commons License