GENERAL INFO

Title: 000059525
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37681
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 32 N 1 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: -795.674190609 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.2785 0.9467 0.6757 11.3383

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.4257 -105.1076 -108.9495 5.0869 -2.0363 -1.2388

JOB |

Energies

Energy Value Units
SCF Done: -795.674099138 Eh
Zero-point correction 0.467141 Eh
Thermal correction to Energy 0.486492 Eh
Thermal correction to Enthalpy 0.487436 Eh
Thermal correction to Gibbs Free Energy 0.420729 Eh
Sum of electronic and zero-point Energies -795.206958 Eh
Sum of electronic and thermal Energies -795.187608 Eh
Sum of electronic and thermal Enthalpies -795.186663 Eh
Sum of electronic and thermal Free Energies -795.253370 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.8064 -0.7941 1.3689 10.9216

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.2966 -104.8555 -109.2601 4.9929 -2.0717 0.1301

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