GENERAL INFO

Title: 000202074
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121433
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 29 N 1 O 1
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: -717.963167740 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6482 -2.5160 2.0507 3.3099

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.2315 -110.3520 -106.9515 0.5254 -3.9680 2.9943

JOB |

Energies

Energy Value Units
SCF Done: -717.962996551 Eh
Zero-point correction 0.413222 Eh
Thermal correction to Energy 0.431807 Eh
Thermal correction to Enthalpy 0.432751 Eh
Thermal correction to Gibbs Free Energy 0.366902 Eh
Sum of electronic and zero-point Energies -717.549774 Eh
Sum of electronic and thermal Energies -717.531190 Eh
Sum of electronic and thermal Enthalpies -717.530246 Eh
Sum of electronic and thermal Free Energies -717.596094 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7047 2.7259 1.7406 3.3101

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.3055 -110.8950 -106.5431 1.2284 4.1194 -2.5178

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