GENERAL INFO

Title: 000136762
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69327
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 23 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -600.177322703 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2495 0.0752 -0.6040 0.6579

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.2660 -88.3202 -82.8447 -0.4250 -0.0018 -0.5060

JOB |

Energies

Energy Value Units
SCF Done: -600.177308162 Eh
Zero-point correction 0.332384 Eh
Thermal correction to Energy 0.347587 Eh
Thermal correction to Enthalpy 0.348531 Eh
Thermal correction to Gibbs Free Energy 0.290855 Eh
Sum of electronic and zero-point Energies -599.844924 Eh
Sum of electronic and thermal Energies -599.829722 Eh
Sum of electronic and thermal Enthalpies -599.828777 Eh
Sum of electronic and thermal Free Energies -599.886453 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2556 -0.1021 -0.5975 0.6579

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.3284 -88.2537 -82.8565 -0.3791 -0.0490 0.6268

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