GENERAL INFO

Title: 000112223
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88142
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 27 N 2 O 3
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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -883.519216670 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3248 4.7952 0.4718 7.1812

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.4762 -72.3863 -101.8138 0.4470 1.1511 6.7597

JOB |

Energies

Energy Value Units
SCF Done: -883.519204584 Eh
Zero-point correction 0.402720 Eh
Thermal correction to Energy 0.425438 Eh
Thermal correction to Enthalpy 0.426382 Eh
Thermal correction to Gibbs Free Energy 0.346114 Eh
Sum of electronic and zero-point Energies -883.116484 Eh
Sum of electronic and thermal Energies -883.093767 Eh
Sum of electronic and thermal Enthalpies -883.092823 Eh
Sum of electronic and thermal Free Energies -883.173090 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7005 -4.6563 -0.0715 7.3608

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.7616 -72.4226 -101.9485 -0.0303 -1.6234 6.1745

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