GENERAL INFO

Title: 000207446
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123556
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 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: -878.324174678 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2761 2.1792 0.2020 3.1576

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.7034 -102.1632 -111.9896 -5.2936 -1.9310 2.6907

JOB |

Energies

Energy Value Units
SCF Done: -878.324147528 Eh
Zero-point correction 0.298917 Eh
Thermal correction to Energy 0.318198 Eh
Thermal correction to Enthalpy 0.319142 Eh
Thermal correction to Gibbs Free Energy 0.248705 Eh
Sum of electronic and zero-point Energies -878.025230 Eh
Sum of electronic and thermal Energies -878.005949 Eh
Sum of electronic and thermal Enthalpies -878.005005 Eh
Sum of electronic and thermal Free Energies -878.075443 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3099 -2.1529 -0.0030 3.1576

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.8943 -101.6655 -112.2923 5.1301 1.4920 1.9417

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