GENERAL INFO

Title: 000299434
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188084
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H24N2O3
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: -881.864069593 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8381 1.1221 -2.1921 3.7576

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.5648 -116.4505 -113.1009 -10.1786 2.3227 -2.7500

JOB |

Energies

Energy Value Units
SCF Done: -881.864020816 Eh
Zero-point correction 0.357033 Eh
Thermal correction to Energy 0.380663 Eh
Thermal correction to Enthalpy 0.381607 Eh
Thermal correction to Gibbs Free Energy 0.305137 Eh
Sum of electronic and zero-point Energies -881.506988 Eh
Sum of electronic and thermal Energies -881.483358 Eh
Sum of electronic and thermal Enthalpies -881.482414 Eh
Sum of electronic and thermal Free Energies -881.558884 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6717 1.1675 -2.3706 3.7577

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.4444 -116.1363 -113.6713 -10.4940 2.2627 -2.0019

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