GENERAL INFO

Title: 000164121
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100743
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 18 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: -840.242446247 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5902 5.4067 -2.6601 6.2320

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.6784 -119.2123 -107.5591 -2.0336 1.8723 7.9798

JOB |

Energies

Energy Value Units
SCF Done: -840.242426168 Eh
Zero-point correction 0.289457 Eh
Thermal correction to Energy 0.309061 Eh
Thermal correction to Enthalpy 0.310005 Eh
Thermal correction to Gibbs Free Energy 0.240737 Eh
Sum of electronic and zero-point Energies -839.952969 Eh
Sum of electronic and thermal Energies -839.933366 Eh
Sum of electronic and thermal Enthalpies -839.932421 Eh
Sum of electronic and thermal Free Energies -840.001689 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5669 6.0317 0.0788 6.2324

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.4476 -123.3282 -103.5328 3.2294 0.4568 0.0516

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