GENERAL INFO

Title: 000128326
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66150
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 23 N 1 O 4
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: -901.770191407 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2016 -0.9346 -0.7624 1.7026

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.3672 -116.8895 -122.5436 1.1891 2.6441 -7.1346

JOB |

Energies

Energy Value Units
SCF Done: -901.770220415 Eh
Zero-point correction 0.352928 Eh
Thermal correction to Energy 0.373841 Eh
Thermal correction to Enthalpy 0.374786 Eh
Thermal correction to Gibbs Free Energy 0.301628 Eh
Sum of electronic and zero-point Energies -901.417292 Eh
Sum of electronic and thermal Energies -901.396379 Eh
Sum of electronic and thermal Enthalpies -901.395435 Eh
Sum of electronic and thermal Free Energies -901.468592 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2378 -0.9190 0.7226 1.7026

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.6432 -117.4879 -121.8200 -2.2469 2.7887 7.2406

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