GENERAL INFO

Title: 000049132
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29914
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: -802.270144277 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7684 0.7132 0.2903 1.9288

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.1533 -99.6390 -109.2969 -3.8558 -0.7609 2.4808

JOB |

Energies

Energy Value Units
SCF Done: -802.270078354 Eh
Zero-point correction 0.287197 Eh
Thermal correction to Energy 0.305750 Eh
Thermal correction to Enthalpy 0.306694 Eh
Thermal correction to Gibbs Free Energy 0.238907 Eh
Sum of electronic and zero-point Energies -801.982882 Eh
Sum of electronic and thermal Energies -801.964328 Eh
Sum of electronic and thermal Enthalpies -801.963384 Eh
Sum of electronic and thermal Free Energies -802.031172 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9146 -0.0117 0.2302 1.9284

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.5230 -103.2424 -109.4707 -5.6218 1.3340 -1.7221

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