GENERAL INFO

Title: 000052193
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34077
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: -802.261211399 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9918 -0.5267 0.0640 1.1248

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.8214 -102.5034 -110.0119 -5.7586 1.6365 -3.3065

JOB |

Energies

Energy Value Units
SCF Done: -802.261200786 Eh
Zero-point correction 0.287559 Eh
Thermal correction to Energy 0.305506 Eh
Thermal correction to Enthalpy 0.306450 Eh
Thermal correction to Gibbs Free Energy 0.241687 Eh
Sum of electronic and zero-point Energies -801.973642 Eh
Sum of electronic and thermal Energies -801.955695 Eh
Sum of electronic and thermal Enthalpies -801.954750 Eh
Sum of electronic and thermal Free Energies -802.019514 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9749 0.5462 -0.1259 1.1246

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.3418 -102.5240 -110.4262 6.0967 -1.2259 -2.5607

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