GENERAL INFO

Title: 000048775
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30111
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: -724.982515785 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2831 1.1217 -1.4789 1.8776

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.7574 -97.8566 -91.6927 -0.2378 6.1793 -2.8032

JOB |

Energies

Energy Value Units
SCF Done: -724.982522327 Eh
Zero-point correction 0.254330 Eh
Thermal correction to Energy 0.270505 Eh
Thermal correction to Enthalpy 0.271449 Eh
Thermal correction to Gibbs Free Energy 0.211111 Eh
Sum of electronic and zero-point Energies -724.728193 Eh
Sum of electronic and thermal Energies -724.712017 Eh
Sum of electronic and thermal Enthalpies -724.711073 Eh
Sum of electronic and thermal Free Energies -724.771411 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2936 -1.1443 -1.4594 1.8776

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.5375 -97.8829 -92.0395 -0.4514 -6.0677 2.8891

Report data Creative Commons License
This HTML file Creative Commons License