GENERAL INFO

Title: 000044546
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28683
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 22 N 1 O 1
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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -599.377472468 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
14.0736 -1.4366 -0.3449 14.1510

Quadrupole moment

XX YY ZZ XY XZ YZ
-11.2456 -72.7492 -80.5120 -1.7378 3.1481 0.5309

JOB |

Energies

Energy Value Units
SCF Done: -599.377479225 Eh
Zero-point correction 0.321778 Eh
Thermal correction to Energy 0.337135 Eh
Thermal correction to Enthalpy 0.338079 Eh
Thermal correction to Gibbs Free Energy 0.278108 Eh
Sum of electronic and zero-point Energies -599.055701 Eh
Sum of electronic and thermal Energies -599.040344 Eh
Sum of electronic and thermal Enthalpies -599.039400 Eh
Sum of electronic and thermal Free Energies -599.099371 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.9227 -1.3497 -0.5786 13.0059

Quadrupole moment

XX YY ZZ XY XZ YZ
-17.6827 -72.8041 -80.4955 -1.1583 2.4596 0.8312

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