GENERAL INFO

Title: 000049205
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29865
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 18 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: -802.268307517 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5888 1.4018 -0.0131 1.5205

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.0507 -107.6788 -112.8929 -0.0746 -0.0688 -0.1086

JOB |

Energies

Energy Value Units
SCF Done: -802.268259459 Eh
Zero-point correction 0.286844 Eh
Thermal correction to Energy 0.305686 Eh
Thermal correction to Enthalpy 0.306630 Eh
Thermal correction to Gibbs Free Energy 0.237555 Eh
Sum of electronic and zero-point Energies -801.981416 Eh
Sum of electronic and thermal Energies -801.962574 Eh
Sum of electronic and thermal Enthalpies -801.961630 Eh
Sum of electronic and thermal Free Energies -802.030704 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5287 -1.4253 -0.0025 1.5202

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.0339 -107.7927 -112.8948 -0.6893 -0.0100 0.0725

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