GENERAL INFO

Title: 000215294
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127499
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: -829.929475795 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9384 -1.1767 -2.5553 3.4164

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.8370 -118.0605 -108.0614 7.2240 6.1024 -1.2814

JOB |

Energies

Energy Value Units
SCF Done: -829.929514197 Eh
Zero-point correction 0.399122 Eh
Thermal correction to Energy 0.421574 Eh
Thermal correction to Enthalpy 0.422518 Eh
Thermal correction to Gibbs Free Energy 0.347269 Eh
Sum of electronic and zero-point Energies -829.530392 Eh
Sum of electronic and thermal Energies -829.507940 Eh
Sum of electronic and thermal Enthalpies -829.506996 Eh
Sum of electronic and thermal Free Energies -829.582246 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9952 -0.1712 2.7682 3.4165

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.7914 -115.8403 -109.6607 -4.8660 8.4930 4.1570

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