GENERAL INFO

Title: 000289286
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183520
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H27NO3
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: -905.151219311 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7438 -1.2696 -0.0266 3.0234

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.1005 -112.0779 -126.1750 1.8666 7.6286 -1.0330

JOB |

Energies

Energy Value Units
SCF Done: -905.151150722 Eh
Zero-point correction 0.405792 Eh
Thermal correction to Energy 0.427730 Eh
Thermal correction to Enthalpy 0.428674 Eh
Thermal correction to Gibbs Free Energy 0.354671 Eh
Sum of electronic and zero-point Energies -904.745359 Eh
Sum of electronic and thermal Energies -904.723421 Eh
Sum of electronic and thermal Enthalpies -904.722477 Eh
Sum of electronic and thermal Free Energies -904.796479 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5206 1.4533 -0.8214 3.0233

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.5710 -113.8361 -125.4305 -1.3809 -7.3855 -4.1894

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