GENERAL INFO

Title: 000275484
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191937
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: -805.503373459 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1855 -0.1979 -1.1646 2.4843

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.2518 -96.8700 -106.1081 -0.6625 3.2181 -5.5047

JOB |

Energies

Energy Value Units
SCF Done: -805.503379879 Eh
Zero-point correction 0.336618 Eh
Thermal correction to Energy 0.357322 Eh
Thermal correction to Enthalpy 0.358267 Eh
Thermal correction to Gibbs Free Energy 0.284869 Eh
Sum of electronic and zero-point Energies -805.166762 Eh
Sum of electronic and thermal Energies -805.146057 Eh
Sum of electronic and thermal Enthalpies -805.145113 Eh
Sum of electronic and thermal Free Energies -805.218511 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1974 -0.0778 1.1566 2.4844

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.2540 -94.1751 -108.6647 0.9942 -2.9859 -1.3378

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