GENERAL INFO

Title: 000107610
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84878
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 23 N 1 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: -788.612985750 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8715 -2.2345 1.8618 6.5524

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.0724 -104.2908 -101.1434 12.4214 -11.5828 5.2703

JOB |

Energies

Energy Value Units
SCF Done: -788.612988458 Eh
Zero-point correction 0.344988 Eh
Thermal correction to Energy 0.364802 Eh
Thermal correction to Enthalpy 0.365746 Eh
Thermal correction to Gibbs Free Energy 0.292154 Eh
Sum of electronic and zero-point Energies -788.268001 Eh
Sum of electronic and thermal Energies -788.248187 Eh
Sum of electronic and thermal Enthalpies -788.247243 Eh
Sum of electronic and thermal Free Energies -788.320835 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8617 2.1830 1.9515 6.5524

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.1856 -104.0391 -101.6021 12.6171 12.4960 -5.4743

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