GENERAL INFO

Title: 000056655
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36326
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 19 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: -861.258010343 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5871 -1.1073 -1.2486 1.7691

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.5750 -103.1196 -106.9797 -6.9864 -0.2020 -3.7813

JOB |

Energies

Energy Value Units
SCF Done: -861.258060758 Eh
Zero-point correction 0.301857 Eh
Thermal correction to Energy 0.321459 Eh
Thermal correction to Enthalpy 0.322403 Eh
Thermal correction to Gibbs Free Energy 0.254422 Eh
Sum of electronic and zero-point Energies -860.956204 Eh
Sum of electronic and thermal Energies -860.936602 Eh
Sum of electronic and thermal Enthalpies -860.935658 Eh
Sum of electronic and thermal Free Energies -861.003639 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5670 1.0898 -1.2730 1.7691

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.9594 -103.5242 -106.9360 -6.1441 0.9484 3.3222

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