GENERAL INFO

Title: 000108810
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85744
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 21 N 1 O 2
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: -750.265227379 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6061 2.8943 -1.1816 3.1844

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.9202 -105.2990 -101.0480 11.7555 -3.0027 2.8223

JOB |

Energies

Energy Value Units
SCF Done: -750.265071676 Eh
Zero-point correction 0.323447 Eh
Thermal correction to Energy 0.340950 Eh
Thermal correction to Enthalpy 0.341894 Eh
Thermal correction to Gibbs Free Energy 0.277491 Eh
Sum of electronic and zero-point Energies -749.941624 Eh
Sum of electronic and thermal Energies -749.924122 Eh
Sum of electronic and thermal Enthalpies -749.923178 Eh
Sum of electronic and thermal Free Energies -749.987581 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6148 -3.0782 0.5333 3.1839

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.9807 -115.5303 -99.9492 -6.8417 0.3774 -1.5636

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