GENERAL INFO

Title: 000211491
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126203
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H25NO2
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: -828.783702282 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6079 -1.2152 3.8599 4.8142

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.9684 -113.0101 -119.3244 -8.5283 9.6470 -3.7387

JOB |

Energies

Energy Value Units
SCF Done: -828.783656147 Eh
Zero-point correction 0.380863 Eh
Thermal correction to Energy 0.400320 Eh
Thermal correction to Enthalpy 0.401265 Eh
Thermal correction to Gibbs Free Energy 0.332035 Eh
Sum of electronic and zero-point Energies -828.402793 Eh
Sum of electronic and thermal Energies -828.383336 Eh
Sum of electronic and thermal Enthalpies -828.382391 Eh
Sum of electronic and thermal Free Energies -828.451621 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6846 -0.6884 -3.9367 4.8145

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.4980 -113.6174 -117.7554 7.3979 11.1468 4.8254

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