GENERAL INFO

Title: 000260479
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159491
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: -878.328669484 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3695 4.5737 0.3050 5.6890

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.3442 -119.9878 -107.0012 2.5392 5.7702 -2.4481

JOB |

Energies

Energy Value Units
SCF Done: -878.328744327 Eh
Zero-point correction 0.301126 Eh
Thermal correction to Energy 0.319154 Eh
Thermal correction to Enthalpy 0.320098 Eh
Thermal correction to Gibbs Free Energy 0.254893 Eh
Sum of electronic and zero-point Energies -878.027618 Eh
Sum of electronic and thermal Energies -878.009590 Eh
Sum of electronic and thermal Enthalpies -878.008646 Eh
Sum of electronic and thermal Free Energies -878.073851 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9748 -4.8441 0.2255 5.6891

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.2375 -120.0833 -106.4213 -5.5335 -6.5039 0.8173

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