GENERAL INFO

Title: 000115575
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93808
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: -802.295035985 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6463 0.1342 -0.0664 1.6531

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.8747 -98.2392 -110.6965 -3.7034 -0.6112 2.9537

JOB |

Energies

Energy Value Units
SCF Done: -802.295062082 Eh
Zero-point correction 0.290907 Eh
Thermal correction to Energy 0.307772 Eh
Thermal correction to Enthalpy 0.308716 Eh
Thermal correction to Gibbs Free Energy 0.246139 Eh
Sum of electronic and zero-point Energies -802.004155 Eh
Sum of electronic and thermal Energies -801.987290 Eh
Sum of electronic and thermal Enthalpies -801.986346 Eh
Sum of electronic and thermal Free Energies -802.048923 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4882 0.7193 -0.0034 1.6529

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.0479 -102.1834 -110.7506 -6.4362 -1.5662 2.3763

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