GENERAL INFO

Title: 000120826
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92821
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: -724.967151117 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1342 0.2379 -0.6405 2.2409

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.9535 -98.6937 -93.0138 -7.4935 -5.9857 -6.4702

JOB |

Energies

Energy Value Units
SCF Done: -724.967076624 Eh
Zero-point correction 0.256498 Eh
Thermal correction to Energy 0.270773 Eh
Thermal correction to Enthalpy 0.271718 Eh
Thermal correction to Gibbs Free Energy 0.215722 Eh
Sum of electronic and zero-point Energies -724.710579 Eh
Sum of electronic and thermal Energies -724.696303 Eh
Sum of electronic and thermal Enthalpies -724.695359 Eh
Sum of electronic and thermal Free Energies -724.751355 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1526 0.2978 0.5430 2.2399

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.9003 -96.2017 -95.6293 5.4957 -7.5582 7.2078

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