GENERAL INFO

Title: 000078256
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53311
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 27 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: -678.691110323 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1984 -0.2571 2.2999 2.3227

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.0695 -96.1004 -106.2359 0.7420 0.3892 -5.8077

JOB |

Energies

Energy Value Units
SCF Done: -678.690995694 Eh
Zero-point correction 0.390652 Eh
Thermal correction to Energy 0.407117 Eh
Thermal correction to Enthalpy 0.408061 Eh
Thermal correction to Gibbs Free Energy 0.346665 Eh
Sum of electronic and zero-point Energies -678.300344 Eh
Sum of electronic and thermal Energies -678.283879 Eh
Sum of electronic and thermal Enthalpies -678.282935 Eh
Sum of electronic and thermal Free Energies -678.344331 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0325 -0.5632 2.2541 2.3236

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.0725 -101.1413 -101.1077 0.0422 -0.1797 7.7554

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