GENERAL INFO

Title: 000110883
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88789
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 24 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: -920.937426444 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4455 2.8110 -2.4976 5.1001

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.1183 -127.9545 -120.2804 -0.4556 -0.8681 1.6847

JOB |

Energies

Energy Value Units
SCF Done: -920.937261358 Eh
Zero-point correction 0.383615 Eh
Thermal correction to Energy 0.402769 Eh
Thermal correction to Enthalpy 0.403713 Eh
Thermal correction to Gibbs Free Energy 0.333348 Eh
Sum of electronic and zero-point Energies -920.553646 Eh
Sum of electronic and thermal Energies -920.534493 Eh
Sum of electronic and thermal Enthalpies -920.533548 Eh
Sum of electronic and thermal Free Energies -920.603913 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4332 1.4933 -3.4636 5.1003

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.5126 -124.7129 -123.3635 -0.6830 0.6689 3.9556

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