GENERAL INFO

Title: 000162349
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100272
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 27 N 1 O 3
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: -943.172281872 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3516 -1.2065 0.5674 2.7033

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.1138 -115.9663 -131.0270 3.6153 8.0189 -4.2178

JOB |

Energies

Energy Value Units
SCF Done: -943.172229630 Eh
Zero-point correction 0.411540 Eh
Thermal correction to Energy 0.434485 Eh
Thermal correction to Enthalpy 0.435429 Eh
Thermal correction to Gibbs Free Energy 0.355370 Eh
Sum of electronic and zero-point Energies -942.760690 Eh
Sum of electronic and thermal Energies -942.737745 Eh
Sum of electronic and thermal Enthalpies -942.736800 Eh
Sum of electronic and thermal Free Energies -942.816860 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2380 1.4498 -0.4472 2.7038

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.4031 -115.9184 -131.7670 -4.9910 -8.0585 -3.8751

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