GENERAL INFO

Title: 000200279
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120256
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 25 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: -601.374496727 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4788 1.5506 0.4316 2.1858

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.2688 -92.5972 -88.2100 -3.9629 0.0053 0.6410

JOB |

Energies

Energy Value Units
SCF Done: -601.374481496 Eh
Zero-point correction 0.349382 Eh
Thermal correction to Energy 0.367252 Eh
Thermal correction to Enthalpy 0.368197 Eh
Thermal correction to Gibbs Free Energy 0.306364 Eh
Sum of electronic and zero-point Energies -601.025099 Eh
Sum of electronic and thermal Energies -601.007229 Eh
Sum of electronic and thermal Enthalpies -601.006285 Eh
Sum of electronic and thermal Free Energies -601.068117 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4324 -1.6404 -0.1800 2.1852

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.7532 -92.1997 -89.1169 -3.5128 -1.3060 -2.2739

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