GENERAL INFO

Title: 000215826
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127178
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H29NO2
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: -831.192914906 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3223 -4.8121 -2.5410 6.9495

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.4933 -138.2370 -117.6746 -15.1978 -4.4544 -7.1132

JOB |

Energies

Energy Value Units
SCF Done: -831.192774711 Eh
Zero-point correction 0.427019 Eh
Thermal correction to Energy 0.447864 Eh
Thermal correction to Enthalpy 0.448808 Eh
Thermal correction to Gibbs Free Energy 0.374860 Eh
Sum of electronic and zero-point Energies -830.765756 Eh
Sum of electronic and thermal Energies -830.744911 Eh
Sum of electronic and thermal Enthalpies -830.743967 Eh
Sum of electronic and thermal Free Energies -830.817914 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0919 -4.0834 -2.3835 6.9486

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.5960 -132.8470 -117.3576 -16.8370 -4.9779 -5.7046

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