GENERAL INFO

Title: 000257481
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161814
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H23NO3
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: -788.580363868 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9297 1.3588 -4.7594 5.0361

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.4084 -104.7464 -112.0272 -8.1877 6.7625 5.2615

JOB |

Energies

Energy Value Units
SCF Done: -788.580346630 Eh
Zero-point correction 0.339696 Eh
Thermal correction to Energy 0.360725 Eh
Thermal correction to Enthalpy 0.361669 Eh
Thermal correction to Gibbs Free Energy 0.286863 Eh
Sum of electronic and zero-point Energies -788.240650 Eh
Sum of electronic and thermal Energies -788.219621 Eh
Sum of electronic and thermal Enthalpies -788.218677 Eh
Sum of electronic and thermal Free Energies -788.293483 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5942 2.4842 4.3401 5.0360

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.7588 -107.4290 -109.2554 9.1995 3.9782 -6.5642

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