GENERAL INFO

Title: 000213827
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128285
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H18N2O3
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: -878.320032873 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9867 3.7700 -0.0972 4.2625

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.9955 -123.8007 -107.3677 14.3381 7.9616 -3.4592

JOB |

Energies

Energy Value Units
SCF Done: -878.320038056 Eh
Zero-point correction 0.304037 Eh
Thermal correction to Energy 0.320713 Eh
Thermal correction to Enthalpy 0.321657 Eh
Thermal correction to Gibbs Free Energy 0.257223 Eh
Sum of electronic and zero-point Energies -878.016001 Eh
Sum of electronic and thermal Energies -877.999325 Eh
Sum of electronic and thermal Enthalpies -877.998381 Eh
Sum of electronic and thermal Free Energies -878.062816 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0741 -3.4585 -1.3800 4.2623

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.6993 -123.6913 -107.5328 17.0442 -2.5182 -2.3674

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