GENERAL INFO

Title: 000202402
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121277
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: -802.219021955 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2536 -4.0060 0.6020 4.2405

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.1975 -98.9166 -103.3794 -19.0307 3.8569 2.3853

JOB |

Energies

Energy Value Units
SCF Done: -802.219004229 Eh
Zero-point correction 0.285709 Eh
Thermal correction to Energy 0.304958 Eh
Thermal correction to Enthalpy 0.305902 Eh
Thermal correction to Gibbs Free Energy 0.236832 Eh
Sum of electronic and zero-point Energies -801.933295 Eh
Sum of electronic and thermal Energies -801.914047 Eh
Sum of electronic and thermal Enthalpies -801.913102 Eh
Sum of electronic and thermal Free Energies -801.982173 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4355 3.9842 -0.2185 4.2405

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.1134 -97.2200 -102.5784 19.7456 -3.9769 1.2993

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