GENERAL INFO

Title: 000288747
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183914
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: -805.504876811 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4183 -1.2989 -0.7194 1.5426

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.4705 -112.3506 -108.7988 -2.2640 -1.5473 -2.3952

JOB |

Energies

Energy Value Units
SCF Done: -805.504822387 Eh
Zero-point correction 0.339086 Eh
Thermal correction to Energy 0.357255 Eh
Thermal correction to Enthalpy 0.358199 Eh
Thermal correction to Gibbs Free Energy 0.293802 Eh
Sum of electronic and zero-point Energies -805.165736 Eh
Sum of electronic and thermal Energies -805.147568 Eh
Sum of electronic and thermal Enthalpies -805.146624 Eh
Sum of electronic and thermal Free Energies -805.211021 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3646 -1.4991 -0.0083 1.5428

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.7231 -113.2507 -107.6016 -3.6874 0.0834 0.0130

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