GENERAL INFO

Title: 000230618
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140656
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H25NO
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: -791.690091190 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5846 2.0689 1.7945 2.8004

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.7162 -116.3958 -118.1606 1.8099 -0.4687 -1.9366

JOB |

Energies

Energy Value Units
SCF Done: -791.689993134 Eh
Zero-point correction 0.382539 Eh
Thermal correction to Energy 0.401750 Eh
Thermal correction to Enthalpy 0.402694 Eh
Thermal correction to Gibbs Free Energy 0.334902 Eh
Sum of electronic and zero-point Energies -791.307455 Eh
Sum of electronic and thermal Energies -791.288243 Eh
Sum of electronic and thermal Enthalpies -791.287299 Eh
Sum of electronic and thermal Free Energies -791.355091 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0825 2.1907 1.7431 2.8008

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.7208 -116.2886 -118.2942 -1.6620 -0.1387 -1.8628

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