GENERAL INFO

Title: 000041300
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27492
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 25 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -791.696179446 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8691 0.0539 -2.5806 3.1868

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.0219 -110.8171 -119.4899 2.3900 2.1288 2.5503

JOB |

Energies

Energy Value Units
SCF Done: -791.696123270 Eh
Zero-point correction 0.385534 Eh
Thermal correction to Energy 0.403430 Eh
Thermal correction to Enthalpy 0.404374 Eh
Thermal correction to Gibbs Free Energy 0.337801 Eh
Sum of electronic and zero-point Energies -791.310590 Eh
Sum of electronic and thermal Energies -791.292694 Eh
Sum of electronic and thermal Enthalpies -791.291749 Eh
Sum of electronic and thermal Free Energies -791.358323 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9010 -0.6165 2.4818 3.1865

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.4523 -110.2742 -120.3759 -2.4706 0.7939 0.2232

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