GENERAL INFO

Title: 000200338
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120211
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 23 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: -713.442309463 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1587 -1.1043 -2.1328 2.6666

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.6792 -97.5362 -101.6451 5.0750 6.2574 -3.5962

JOB |

Energies

Energy Value Units
SCF Done: -713.442272074 Eh
Zero-point correction 0.343337 Eh
Thermal correction to Energy 0.358245 Eh
Thermal correction to Enthalpy 0.359189 Eh
Thermal correction to Gibbs Free Energy 0.300836 Eh
Sum of electronic and zero-point Energies -713.098935 Eh
Sum of electronic and thermal Energies -713.084027 Eh
Sum of electronic and thermal Enthalpies -713.083083 Eh
Sum of electronic and thermal Free Energies -713.141436 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1203 1.2708 -2.0592 2.6665

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.4988 -98.1073 -101.4685 5.4675 -5.8341 4.0025

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