GENERAL INFO

Title: 000023874
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17954
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: -724.975046371 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4582 0.0071 -0.9378 1.0438

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.7665 -96.0090 -96.1388 0.0095 4.3646 0.0316

JOB |

Energies

Energy Value Units
SCF Done: -724.975045935 Eh
Zero-point correction 0.254421 Eh
Thermal correction to Energy 0.270965 Eh
Thermal correction to Enthalpy 0.271909 Eh
Thermal correction to Gibbs Free Energy 0.208444 Eh
Sum of electronic and zero-point Energies -724.720625 Eh
Sum of electronic and thermal Energies -724.704081 Eh
Sum of electronic and thermal Enthalpies -724.703137 Eh
Sum of electronic and thermal Free Energies -724.766602 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4590 0.0013 0.9375 1.0438

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.8302 -96.0088 -95.9791 -0.0055 4.3260 -0.0095

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