GENERAL INFO

Title: 000042247
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31977
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 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: -724.927791554 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8734 -0.1361 -2.6702 3.2647

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.5725 -90.1975 -94.5396 -5.2618 -5.6240 -7.8154

JOB |

Energies

Energy Value Units
SCF Done: -724.927773612 Eh
Zero-point correction 0.257148 Eh
Thermal correction to Energy 0.271540 Eh
Thermal correction to Enthalpy 0.272484 Eh
Thermal correction to Gibbs Free Energy 0.214448 Eh
Sum of electronic and zero-point Energies -724.670625 Eh
Sum of electronic and thermal Energies -724.656233 Eh
Sum of electronic and thermal Enthalpies -724.655289 Eh
Sum of electronic and thermal Free Energies -724.713326 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7973 -2.1344 -1.6953 3.2650

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.1465 -101.1621 -84.6141 -7.1142 -0.0019 -1.6672

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