GENERAL INFO

Title: 000046912
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30772
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 34 N 2 O 1
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: 2 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -737.035708377 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7925 -0.3311 3.3545 3.4627

Quadrupole moment

XX YY ZZ XY XZ YZ
63.4194 -81.2220 -87.4009 -18.2772 -7.5095 1.7577

JOB |

Energies

Energy Value Units
SCF Done: -737.035576278 Eh
Zero-point correction 0.473556 Eh
Thermal correction to Energy 0.495990 Eh
Thermal correction to Enthalpy 0.496935 Eh
Thermal correction to Gibbs Free Energy 0.420993 Eh
Sum of electronic and zero-point Energies -736.562020 Eh
Sum of electronic and thermal Energies -736.539586 Eh
Sum of electronic and thermal Enthalpies -736.538642 Eh
Sum of electronic and thermal Free Energies -736.614584 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8162 0.0376 2.9403 3.0518

Quadrupole moment

XX YY ZZ XY XZ YZ
63.1824 -80.4927 -88.1813 -20.5145 -2.2145 0.1758

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