GENERAL INFO

Title: 000048712
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30155
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: -791.675761054 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3966 1.6348 0.5284 1.7632

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.0492 -105.6666 -117.4899 6.8248 -2.8422 -0.2022

JOB |

Energies

Energy Value Units
SCF Done: -791.675779278 Eh
Zero-point correction 0.384058 Eh
Thermal correction to Energy 0.402452 Eh
Thermal correction to Enthalpy 0.403396 Eh
Thermal correction to Gibbs Free Energy 0.338660 Eh
Sum of electronic and zero-point Energies -791.291721 Eh
Sum of electronic and thermal Energies -791.273327 Eh
Sum of electronic and thermal Enthalpies -791.272383 Eh
Sum of electronic and thermal Free Energies -791.337119 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3288 -1.6574 -0.5050 1.7636

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.4546 -106.4153 -117.5285 -7.6052 2.9152 -0.1914

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