GENERAL INFO

Title: 000237156
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144711
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: -878.329637253 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3878 -0.6853 0.0140 4.4410

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.8951 -112.1831 -126.7664 -18.4466 2.1364 -11.1639

JOB |

Energies

Energy Value Units
SCF Done: -878.329565145 Eh
Zero-point correction 0.300904 Eh
Thermal correction to Energy 0.318404 Eh
Thermal correction to Enthalpy 0.319348 Eh
Thermal correction to Gibbs Free Energy 0.252551 Eh
Sum of electronic and zero-point Energies -878.028661 Eh
Sum of electronic and thermal Energies -878.011162 Eh
Sum of electronic and thermal Enthalpies -878.010217 Eh
Sum of electronic and thermal Free Energies -878.077014 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3900 0.6143 0.2701 4.4410

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.5495 -131.7947 -108.5198 -9.8845 -16.1468 2.0412

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