GENERAL INFO

Title: 000289228
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183593
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: -905.119763149 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8879 0.6786 -0.5649 3.9870

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.6338 -115.4604 -124.3429 -2.0124 3.1925 0.6764

JOB |

Energies

Energy Value Units
SCF Done: -905.119778313 Eh
Zero-point correction 0.407456 Eh
Thermal correction to Energy 0.428244 Eh
Thermal correction to Enthalpy 0.429189 Eh
Thermal correction to Gibbs Free Energy 0.357324 Eh
Sum of electronic and zero-point Energies -904.712322 Eh
Sum of electronic and thermal Energies -904.691534 Eh
Sum of electronic and thermal Enthalpies -904.690590 Eh
Sum of electronic and thermal Free Energies -904.762454 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8901 0.8458 0.2102 3.9866

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.3581 -115.8284 -124.1613 2.4740 2.3102 -2.2839

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