GENERAL INFO

Title: 000295417
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189912
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H33NO2
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: -833.508225429 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3087 -1.9984 1.2304 2.3670

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.4919 -133.3582 -119.3890 -1.2755 2.9141 6.4159

JOB |

Energies

Energy Value Units
SCF Done: -833.508234601 Eh
Zero-point correction 0.464710 Eh
Thermal correction to Energy 0.488767 Eh
Thermal correction to Enthalpy 0.489711 Eh
Thermal correction to Gibbs Free Energy 0.408663 Eh
Sum of electronic and zero-point Energies -833.043525 Eh
Sum of electronic and thermal Energies -833.019468 Eh
Sum of electronic and thermal Enthalpies -833.018524 Eh
Sum of electronic and thermal Free Energies -833.099572 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1071 2.1133 1.0613 2.3672

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.0703 -133.9707 -118.2469 -3.5361 -3.4083 -4.8396

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