GENERAL INFO

Title: 000056707
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36321
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 26 N 2 O 2
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: -922.137275245 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5266 1.4920 -0.9216 1.8310

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.7865 -123.9949 -127.0419 4.0509 -3.4313 0.4259

JOB |

Energies

Energy Value Units
SCF Done: -922.137327531 Eh
Zero-point correction 0.403162 Eh
Thermal correction to Energy 0.424913 Eh
Thermal correction to Enthalpy 0.425858 Eh
Thermal correction to Gibbs Free Energy 0.349967 Eh
Sum of electronic and zero-point Energies -921.734165 Eh
Sum of electronic and thermal Energies -921.712414 Eh
Sum of electronic and thermal Enthalpies -921.711470 Eh
Sum of electronic and thermal Free Energies -921.787361 Eh

IR spectrum

Selected frequency :

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4204 1.5200 -0.9304 1.8311

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.2669 -124.2799 -127.0481 2.8670 -3.6654 0.6413

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