GENERAL INFO

Title: 000075192
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49257
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: -724.986591046 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0426 -1.0285 0.2949 1.4939

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.7350 -87.4367 -98.3142 0.8003 -0.3617 -3.9297

JOB |

Energies

Energy Value Units
SCF Done: -724.986555769 Eh
Zero-point correction 0.255298 Eh
Thermal correction to Energy 0.271379 Eh
Thermal correction to Enthalpy 0.272323 Eh
Thermal correction to Gibbs Free Energy 0.211143 Eh
Sum of electronic and zero-point Energies -724.731258 Eh
Sum of electronic and thermal Energies -724.715177 Eh
Sum of electronic and thermal Enthalpies -724.714233 Eh
Sum of electronic and thermal Free Energies -724.775413 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3249 -0.6634 0.1880 1.4936

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.2278 -87.5185 -98.9565 -2.9179 0.6201 -2.7759

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