GENERAL INFO

Title: 000029526
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22379
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 17 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: -860.120629415 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9182 -0.0396 0.7166 3.0051

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.9898 -116.9330 -106.3093 0.7851 -2.8190 -2.3603

JOB |

Energies

Energy Value Units
SCF Done: -860.120650991 Eh
Zero-point correction 0.279797 Eh
Thermal correction to Energy 0.298659 Eh
Thermal correction to Enthalpy 0.299603 Eh
Thermal correction to Gibbs Free Energy 0.229737 Eh
Sum of electronic and zero-point Energies -859.840854 Eh
Sum of electronic and thermal Energies -859.821992 Eh
Sum of electronic and thermal Enthalpies -859.821048 Eh
Sum of electronic and thermal Free Energies -859.890914 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9190 -0.0737 0.7100 3.0050

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.3778 -116.7060 -106.5244 0.8574 -2.7518 -2.8168

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