GENERAL INFO

Title: 000284651
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179755
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: -791.690191194 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.0861 3.3668 -0.4130 7.8561

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.4826 -113.0956 -121.1861 3.4392 2.5856 1.0924

JOB |

Energies

Energy Value Units
SCF Done: -791.690186352 Eh
Zero-point correction 0.379373 Eh
Thermal correction to Energy 0.400932 Eh
Thermal correction to Enthalpy 0.401876 Eh
Thermal correction to Gibbs Free Energy 0.325574 Eh
Sum of electronic and zero-point Energies -791.310814 Eh
Sum of electronic and thermal Energies -791.289254 Eh
Sum of electronic and thermal Enthalpies -791.288310 Eh
Sum of electronic and thermal Free Energies -791.364613 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.1030 3.3197 0.4966 7.8562

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.3904 -113.3231 -121.2860 -3.5346 2.1994 -1.1390

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