GENERAL INFO

Title: 000120827
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92829
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: -724.967384018 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3796 -0.1709 0.8678 2.5387

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.5421 -103.8891 -89.1766 7.3054 -3.2161 0.7269

JOB |

Energies

Energy Value Units
SCF Done: -724.967349834 Eh
Zero-point correction 0.256405 Eh
Thermal correction to Energy 0.270676 Eh
Thermal correction to Enthalpy 0.271620 Eh
Thermal correction to Gibbs Free Energy 0.215538 Eh
Sum of electronic and zero-point Energies -724.710945 Eh
Sum of electronic and thermal Energies -724.696674 Eh
Sum of electronic and thermal Enthalpies -724.695730 Eh
Sum of electronic and thermal Free Energies -724.751812 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3758 -0.1885 -0.8742 2.5386

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.4882 -104.0592 -89.2361 -6.8137 -3.3705 -1.0680

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