GENERAL INFO

Title: 000068865
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43072
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: -879.536676914 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0447 1.5890 -0.7000 1.7369

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.2156 -113.9908 -115.8154 22.6180 -17.2591 0.2848

JOB |

Energies

Energy Value Units
SCF Done: -879.536692842 Eh
Zero-point correction 0.319544 Eh
Thermal correction to Energy 0.340394 Eh
Thermal correction to Enthalpy 0.341339 Eh
Thermal correction to Gibbs Free Energy 0.266301 Eh
Sum of electronic and zero-point Energies -879.217149 Eh
Sum of electronic and thermal Energies -879.196298 Eh
Sum of electronic and thermal Enthalpies -879.195354 Eh
Sum of electronic and thermal Free Energies -879.270392 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0282 1.6639 0.4970 1.7368

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.6221 -112.3827 -115.3036 -25.5986 -14.6763 0.4136

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