GENERAL INFO

Title: 000234344
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/136009
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H31NO2
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: -870.439399989 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0066 -0.5508 -0.0674 3.0574

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.1279 -117.0233 -121.7295 -1.8547 0.8244 0.5317

JOB |

Energies

Energy Value Units
SCF Done: -870.439376499 Eh
Zero-point correction 0.454921 Eh
Thermal correction to Energy 0.476609 Eh
Thermal correction to Enthalpy 0.477553 Eh
Thermal correction to Gibbs Free Energy 0.404697 Eh
Sum of electronic and zero-point Energies -869.984455 Eh
Sum of electronic and thermal Energies -869.962767 Eh
Sum of electronic and thermal Enthalpies -869.961823 Eh
Sum of electronic and thermal Free Energies -870.034679 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0170 0.0188 -0.4910 3.0567

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.4526 -116.8189 -122.4536 -1.0148 -2.7977 -0.0790

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