GENERAL INFO

Title: 000071875
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46174
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 25 N 1 O 2
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: -714.622108557 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5491 2.0307 -1.2498 2.4468

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.6089 -105.4787 -99.6018 -2.5402 4.3299 2.3038

JOB |

Energies

Energy Value Units
SCF Done: -714.622002328 Eh
Zero-point correction 0.362888 Eh
Thermal correction to Energy 0.380790 Eh
Thermal correction to Enthalpy 0.381734 Eh
Thermal correction to Gibbs Free Energy 0.314398 Eh
Sum of electronic and zero-point Energies -714.259114 Eh
Sum of electronic and thermal Energies -714.241212 Eh
Sum of electronic and thermal Enthalpies -714.240268 Eh
Sum of electronic and thermal Free Energies -714.307605 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5458 1.9784 1.3323 2.4469

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.6402 -105.1938 -99.9991 2.3554 4.2212 -2.6059

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