GENERAL INFO

Title: 000230322
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140903
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H35NO2
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: -872.844970258 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9290 1.2436 1.7120 2.3109

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.4121 -126.4208 -128.9036 13.0835 8.2128 -1.7199

JOB |

Energies

Energy Value Units
SCF Done: -872.844881262 Eh
Zero-point correction 0.494739 Eh
Thermal correction to Energy 0.520773 Eh
Thermal correction to Enthalpy 0.521718 Eh
Thermal correction to Gibbs Free Energy 0.434132 Eh
Sum of electronic and zero-point Energies -872.350142 Eh
Sum of electronic and thermal Energies -872.324108 Eh
Sum of electronic and thermal Enthalpies -872.323164 Eh
Sum of electronic and thermal Free Energies -872.410750 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9514 -0.5134 2.0424 2.3109

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.7717 -126.1346 -129.6054 1.9583 15.3236 1.3328

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