GENERAL INFO

Title: 000064383
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40060
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 30 N 2 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: -849.399319925 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8194 0.5894 -3.2685 3.4208

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.2084 -123.5939 -121.8210 5.0705 -4.5288 4.4389

JOB |

Energies

Energy Value Units
SCF Done: -849.399003709 Eh
Zero-point correction 0.447669 Eh
Thermal correction to Energy 0.467553 Eh
Thermal correction to Enthalpy 0.468497 Eh
Thermal correction to Gibbs Free Energy 0.397476 Eh
Sum of electronic and zero-point Energies -848.951334 Eh
Sum of electronic and thermal Energies -848.931451 Eh
Sum of electronic and thermal Enthalpies -848.930507 Eh
Sum of electronic and thermal Free Energies -849.001528 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8348 0.2952 3.3040 3.4206

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.1498 -121.1306 -124.3443 -3.8294 5.4088 4.3872

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