GENERAL INFO

Title: 000044431
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28748
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 22 N 2 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: -730.431043955 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3215 2.8235 -1.5889 3.4990

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.5231 -99.5082 -104.0898 -2.6341 7.1819 0.0532

JOB |

Energies

Energy Value Units
SCF Done: -730.431025307 Eh
Zero-point correction 0.336167 Eh
Thermal correction to Energy 0.354951 Eh
Thermal correction to Enthalpy 0.355895 Eh
Thermal correction to Gibbs Free Energy 0.283076 Eh
Sum of electronic and zero-point Energies -730.094859 Eh
Sum of electronic and thermal Energies -730.076074 Eh
Sum of electronic and thermal Enthalpies -730.075130 Eh
Sum of electronic and thermal Free Energies -730.147949 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2147 -3.2641 -0.3360 3.4989

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.2927 -99.6460 -103.5593 -4.6469 -5.3629 -1.6832

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