GENERAL INFO

Title: 000059496
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37671
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 27 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -733.208481240 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.3347 -0.1573 -2.9818 10.7574

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.4420 -92.5895 -98.7812 -0.8278 -0.8762 -2.2892

JOB |

Energies

Energy Value Units
SCF Done: -733.208409780 Eh
Zero-point correction 0.397607 Eh
Thermal correction to Energy 0.415960 Eh
Thermal correction to Enthalpy 0.416904 Eh
Thermal correction to Gibbs Free Energy 0.349443 Eh
Sum of electronic and zero-point Energies -732.810802 Eh
Sum of electronic and thermal Energies -732.792450 Eh
Sum of electronic and thermal Enthalpies -732.791506 Eh
Sum of electronic and thermal Free Energies -732.858967 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.8539 -1.1592 -2.7233 10.2888

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.4548 -91.8188 -99.5961 -0.4200 0.8583 -0.6327

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