GENERAL INFO

Title: 000279655
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175261
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H26N2O3
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: -883.052513795 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5175 2.2239 2.0286 3.3710

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.7645 -116.3767 -117.2062 5.1626 -0.5659 2.5720

JOB |

Energies

Energy Value Units
SCF Done: -883.052490411 Eh
Zero-point correction 0.387883 Eh
Thermal correction to Energy 0.408344 Eh
Thermal correction to Enthalpy 0.409288 Eh
Thermal correction to Gibbs Free Energy 0.337866 Eh
Sum of electronic and zero-point Energies -882.664607 Eh
Sum of electronic and thermal Energies -882.644146 Eh
Sum of electronic and thermal Enthalpies -882.643202 Eh
Sum of electronic and thermal Free Energies -882.714624 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7147 2.0303 2.0737 3.3708

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.7259 -117.3816 -117.2647 3.9755 -0.1245 2.5629

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