GENERAL INFO

Title: 000293708
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190338
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H27NO2
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: -829.991276885 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4533 -1.7028 -4.2047 4.7635

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.7923 -114.4310 -123.3829 5.8137 -5.6997 1.6298

JOB |

Energies

Energy Value Units
SCF Done: -829.991345787 Eh
Zero-point correction 0.402733 Eh
Thermal correction to Energy 0.423088 Eh
Thermal correction to Enthalpy 0.424033 Eh
Thermal correction to Gibbs Free Energy 0.353372 Eh
Sum of electronic and zero-point Energies -829.588613 Eh
Sum of electronic and thermal Energies -829.568257 Eh
Sum of electronic and thermal Enthalpies -829.567313 Eh
Sum of electronic and thermal Free Energies -829.637973 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4223 3.2739 3.1544 4.7636

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.6327 -114.4763 -123.0087 -3.0242 7.8790 -2.7745

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