GENERAL INFO

Title: 000268131
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164645
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H22N2O
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: -730.378081984 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6803 -0.1925 1.7672 2.4461

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.0039 -104.0655 -99.3117 4.9288 -7.4385 -4.6612

JOB |

Energies

Energy Value Units
SCF Done: -730.378067383 Eh
Zero-point correction 0.334052 Eh
Thermal correction to Energy 0.352999 Eh
Thermal correction to Enthalpy 0.353943 Eh
Thermal correction to Gibbs Free Energy 0.284688 Eh
Sum of electronic and zero-point Energies -730.044015 Eh
Sum of electronic and thermal Energies -730.025069 Eh
Sum of electronic and thermal Enthalpies -730.024124 Eh
Sum of electronic and thermal Free Energies -730.093380 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7000 1.7161 0.3877 2.4465

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.7490 -96.7703 -106.2908 9.1517 -1.7522 -1.8849

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