GENERAL INFO

Title: 000133443
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68351
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 20 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: -879.548223060 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3585 -5.3423 -1.4201 5.6924

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.7604 -114.2303 -116.9320 -4.2360 4.3545 -0.5208

JOB |

Energies

Energy Value Units
SCF Done: -879.548201067 Eh
Zero-point correction 0.321036 Eh
Thermal correction to Energy 0.341560 Eh
Thermal correction to Enthalpy 0.342504 Eh
Thermal correction to Gibbs Free Energy 0.268587 Eh
Sum of electronic and zero-point Energies -879.227165 Eh
Sum of electronic and thermal Energies -879.206641 Eh
Sum of electronic and thermal Enthalpies -879.205697 Eh
Sum of electronic and thermal Free Energies -879.279614 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3487 -5.5058 0.5230 5.6927

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.8864 -114.7273 -116.7376 3.9565 4.7621 0.5778

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