GENERAL INFO

Title: 000295015
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185818
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: -730.480987575 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4811 -3.7986 0.0116 4.0772

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.4160 -99.4711 -107.3340 5.1545 -3.5373 -2.8282

JOB |

Energies

Energy Value Units
SCF Done: -730.480984040 Eh
Zero-point correction 0.334733 Eh
Thermal correction to Energy 0.354320 Eh
Thermal correction to Enthalpy 0.355264 Eh
Thermal correction to Gibbs Free Energy 0.285009 Eh
Sum of electronic and zero-point Energies -730.146251 Eh
Sum of electronic and thermal Energies -730.126664 Eh
Sum of electronic and thermal Enthalpies -730.125720 Eh
Sum of electronic and thermal Free Energies -730.195976 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5810 3.7519 -0.2196 4.0773

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.6408 -99.9790 -106.9230 -4.1706 4.1242 -3.2580

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