GENERAL INFO

Title: 000058381
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35385
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 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: -676.375329987 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7834 2.3628 -2.9866 4.2051

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.1962 -102.3501 -96.2813 7.2930 -10.3209 5.4677

JOB |

Energies

Energy Value Units
SCF Done: -676.375236411 Eh
Zero-point correction 0.347648 Eh
Thermal correction to Energy 0.362415 Eh
Thermal correction to Enthalpy 0.363360 Eh
Thermal correction to Gibbs Free Energy 0.305988 Eh
Sum of electronic and zero-point Energies -676.027589 Eh
Sum of electronic and thermal Energies -676.012821 Eh
Sum of electronic and thermal Enthalpies -676.011877 Eh
Sum of electronic and thermal Free Energies -676.069248 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6954 -2.4870 2.9365 4.2051

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.5929 -103.3179 -96.0458 -7.5829 9.8694 5.8475

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