GENERAL INFO

Title: 000012850
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10488
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: -724.955749408 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2019 -0.4723 0.6000 2.3306

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.9975 -95.5731 -90.2288 12.9680 7.6293 -2.7405

JOB |

Energies

Energy Value Units
SCF Done: -724.955749498 Eh
Zero-point correction 0.257365 Eh
Thermal correction to Energy 0.271366 Eh
Thermal correction to Enthalpy 0.272310 Eh
Thermal correction to Gibbs Free Energy 0.216496 Eh
Sum of electronic and zero-point Energies -724.698385 Eh
Sum of electronic and thermal Energies -724.684384 Eh
Sum of electronic and thermal Enthalpies -724.683440 Eh
Sum of electronic and thermal Free Energies -724.739253 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2120 0.4562 0.5757 2.3307

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.7169 -95.7844 -90.4111 12.4396 -8.1427 3.0199

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