GENERAL INFO

Title: 000233915
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138394
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H21NO2
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: -712.277401022 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1135 0.1491 1.2923 3.3744

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.8726 -95.4982 -104.5743 -1.1909 -6.7901 -2.0732

JOB |

Energies

Energy Value Units
SCF Done: -712.277063372 Eh
Zero-point correction 0.322953 Eh
Thermal correction to Energy 0.336787 Eh
Thermal correction to Enthalpy 0.337732 Eh
Thermal correction to Gibbs Free Energy 0.283617 Eh
Sum of electronic and zero-point Energies -711.954111 Eh
Sum of electronic and thermal Energies -711.940276 Eh
Sum of electronic and thermal Enthalpies -711.939332 Eh
Sum of electronic and thermal Free Energies -711.993447 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1078 0.1474 -1.3051 3.3739

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.8858 -95.0332 -105.1436 -0.2425 6.8945 0.1144

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