GENERAL INFO

Title: 000084026
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55108
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: -861.329027248 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6013 0.2903 0.9575 2.7871

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.0719 -95.4411 -106.5956 8.7007 3.0268 -3.7681

JOB |

Energies

Energy Value Units
SCF Done: -861.329012462 Eh
Zero-point correction 0.302505 Eh
Thermal correction to Energy 0.322441 Eh
Thermal correction to Enthalpy 0.323386 Eh
Thermal correction to Gibbs Free Energy 0.251217 Eh
Sum of electronic and zero-point Energies -861.026508 Eh
Sum of electronic and thermal Energies -861.006571 Eh
Sum of electronic and thermal Enthalpies -861.005627 Eh
Sum of electronic and thermal Free Energies -861.077795 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6584 0.2316 0.8055 2.7874

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.4737 -94.8045 -107.7962 8.4168 2.5017 -3.3834

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