GENERAL INFO

Title: 000057181
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36078
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 24 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: -676.712482626 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.7699 -0.0585 -2.3214 9.0722

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.6204 -86.7595 -82.3110 3.8871 1.7295 2.4685

JOB |

Energies

Energy Value Units
SCF Done: -676.712442673 Eh
Zero-point correction 0.353265 Eh
Thermal correction to Energy 0.371988 Eh
Thermal correction to Enthalpy 0.372932 Eh
Thermal correction to Gibbs Free Energy 0.306129 Eh
Sum of electronic and zero-point Energies -676.359177 Eh
Sum of electronic and thermal Energies -676.340455 Eh
Sum of electronic and thermal Enthalpies -676.339510 Eh
Sum of electronic and thermal Free Energies -676.406314 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.1162 2.8980 2.2547 8.0077

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.4563 -81.4284 -86.5933 -3.7303 -4.6049 -1.0766

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