GENERAL INFO

Title: 000115569
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89957
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: -802.296095912 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7644 0.7230 -0.0738 1.9082

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.0068 -108.8760 -110.6132 -2.7205 -1.5870 0.7587

JOB |

Energies

Energy Value Units
SCF Done: -802.296077204 Eh
Zero-point correction 0.291240 Eh
Thermal correction to Energy 0.308144 Eh
Thermal correction to Enthalpy 0.309089 Eh
Thermal correction to Gibbs Free Energy 0.245341 Eh
Sum of electronic and zero-point Energies -802.004837 Eh
Sum of electronic and thermal Energies -801.987933 Eh
Sum of electronic and thermal Enthalpies -801.986989 Eh
Sum of electronic and thermal Free Energies -802.050736 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7000 0.8664 0.0400 1.9085

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.9711 -109.2564 -110.7648 2.2401 -1.1770 -0.4819

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