GENERAL INFO

Title: 000046890
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30775
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: -737.044284218 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0102 -1.3840 -1.3122 1.9072

Quadrupole moment

XX YY ZZ XY XZ YZ
21.1814 -85.8404 -84.7908 2.5412 -3.5266 0.6673

JOB |

Energies

Energy Value Units
SCF Done: -737.044247074 Eh
Zero-point correction 0.473142 Eh
Thermal correction to Energy 0.495888 Eh
Thermal correction to Enthalpy 0.496832 Eh
Thermal correction to Gibbs Free Energy 0.421406 Eh
Sum of electronic and zero-point Energies -736.571105 Eh
Sum of electronic and thermal Energies -736.548359 Eh
Sum of electronic and thermal Enthalpies -736.547415 Eh
Sum of electronic and thermal Free Energies -736.622841 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0919 -0.9874 -1.4097 1.7236

Quadrupole moment

XX YY ZZ XY XZ YZ
21.3514 -85.3281 -85.5454 -0.7940 0.0087 0.8851

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