GENERAL INFO

Title: 000234052
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138286
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: -730.400912568 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0604 -1.4967 0.7231 1.6633

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.1336 -96.9253 -104.3830 4.6663 -4.2580 -1.1771

JOB |

Energies

Energy Value Units
SCF Done: -730.400972009 Eh
Zero-point correction 0.337632 Eh
Thermal correction to Energy 0.355342 Eh
Thermal correction to Enthalpy 0.356286 Eh
Thermal correction to Gibbs Free Energy 0.290008 Eh
Sum of electronic and zero-point Energies -730.063340 Eh
Sum of electronic and thermal Energies -730.045630 Eh
Sum of electronic and thermal Enthalpies -730.044686 Eh
Sum of electronic and thermal Free Energies -730.110964 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0530 -1.5905 -0.4836 1.6633

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.0482 -96.8985 -104.5310 -4.9853 -3.4490 0.0359

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