GENERAL INFO

Title: 000294670
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186090
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H22N2O2
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: -805.585581059 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1037 -2.3891 0.4434 2.6689

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.7973 -108.7169 -116.9158 -13.7268 3.2113 6.6988

JOB |

Energies

Energy Value Units
SCF Done: -805.585620021 Eh
Zero-point correction 0.337351 Eh
Thermal correction to Energy 0.357110 Eh
Thermal correction to Enthalpy 0.358054 Eh
Thermal correction to Gibbs Free Energy 0.288215 Eh
Sum of electronic and zero-point Energies -805.248269 Eh
Sum of electronic and thermal Energies -805.228510 Eh
Sum of electronic and thermal Enthalpies -805.227566 Eh
Sum of electronic and thermal Free Energies -805.297405 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0622 2.4284 0.3128 2.6689

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.2849 -109.4145 -115.8727 -14.2510 -2.8178 -6.8499

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