GENERAL INFO

Title: 000046199
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31403
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 21 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: -938.601068012 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0724 -0.6173 3.1048 3.7836

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.5467 -134.4292 -115.3695 -3.4946 -12.7990 -1.1993

JOB |

Energies

Energy Value Units
SCF Done: -938.601016302 Eh
Zero-point correction 0.338920 Eh
Thermal correction to Energy 0.358805 Eh
Thermal correction to Enthalpy 0.359749 Eh
Thermal correction to Gibbs Free Energy 0.287773 Eh
Sum of electronic and zero-point Energies -938.262096 Eh
Sum of electronic and thermal Energies -938.242211 Eh
Sum of electronic and thermal Enthalpies -938.241267 Eh
Sum of electronic and thermal Free Energies -938.313243 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3363 1.0632 2.7799 3.7837

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.3213 -133.0328 -118.4471 -1.6613 13.4315 4.0974

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