GENERAL INFO

Title: 000071940
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46139
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 19 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -840.682577338 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.0418 3.2391 -0.7343 8.7007

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.4809 -83.0867 -100.8364 10.6829 0.4719 -0.0514

JOB |

Energies

Energy Value Units
SCF Done: -840.682569226 Eh
Zero-point correction 0.307657 Eh
Thermal correction to Energy 0.325976 Eh
Thermal correction to Enthalpy 0.326920 Eh
Thermal correction to Gibbs Free Energy 0.259799 Eh
Sum of electronic and zero-point Energies -840.374912 Eh
Sum of electronic and thermal Energies -840.356593 Eh
Sum of electronic and thermal Enthalpies -840.355649 Eh
Sum of electronic and thermal Free Energies -840.422771 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.1406 3.2579 0.2412 8.7716

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.8164 -83.3657 -100.9643 -10.1642 0.8671 -0.3904

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