GENERAL INFO

Title: 000046502
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31122
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: -802.263287491 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0215 0.2514 -0.0121 2.0371

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.4703 -107.2942 -104.7403 -1.5411 5.3662 -0.9870

JOB |

Energies

Energy Value Units
SCF Done: -802.263266374 Eh
Zero-point correction 0.286841 Eh
Thermal correction to Energy 0.305536 Eh
Thermal correction to Enthalpy 0.306481 Eh
Thermal correction to Gibbs Free Energy 0.238613 Eh
Sum of electronic and zero-point Energies -801.976426 Eh
Sum of electronic and thermal Energies -801.957730 Eh
Sum of electronic and thermal Enthalpies -801.956786 Eh
Sum of electronic and thermal Free Energies -802.024653 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0289 0.1830 0.0153 2.0372

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.3791 -107.5064 -104.8579 -0.9599 5.5444 -0.5682

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