GENERAL INFO

Title: 000238456
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145498
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: -730.400253668 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3084 -3.3431 3.7622 5.0424

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.2006 -101.1172 -103.1672 5.0101 1.2750 2.9074

JOB |

Energies

Energy Value Units
SCF Done: -730.400267112 Eh
Zero-point correction 0.333187 Eh
Thermal correction to Energy 0.352349 Eh
Thermal correction to Enthalpy 0.353293 Eh
Thermal correction to Gibbs Free Energy 0.282641 Eh
Sum of electronic and zero-point Energies -730.067080 Eh
Sum of electronic and thermal Energies -730.047918 Eh
Sum of electronic and thermal Enthalpies -730.046974 Eh
Sum of electronic and thermal Free Energies -730.117626 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2774 3.4906 3.6283 5.0424

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.4743 -99.5196 -103.7475 5.2892 -1.2390 -2.6994

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