GENERAL INFO

Title: 000048443
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30348
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 22 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: -842.736988913 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1099 -1.2987 0.6966 1.8449

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.1308 -117.3767 -108.6042 -0.6004 -2.3734 -3.7298

JOB |

Energies

Energy Value Units
SCF Done: -842.736889313 Eh
Zero-point correction 0.337979 Eh
Thermal correction to Energy 0.358374 Eh
Thermal correction to Enthalpy 0.359318 Eh
Thermal correction to Gibbs Free Energy 0.287335 Eh
Sum of electronic and zero-point Energies -842.398911 Eh
Sum of electronic and thermal Energies -842.378515 Eh
Sum of electronic and thermal Enthalpies -842.377571 Eh
Sum of electronic and thermal Free Energies -842.449554 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0780 -1.4218 -0.4695 1.8451

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.3775 -115.9355 -110.1687 0.4052 -2.2178 5.0206

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