GENERAL INFO

Title: 000130203
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66771
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: -922.138394247 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4697 -0.1078 0.3795 0.6134

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.1735 -124.8827 -132.2690 -5.1288 10.2919 -0.0490

JOB |

Energies

Energy Value Units
SCF Done: -922.138313368 Eh
Zero-point correction 0.403847 Eh
Thermal correction to Energy 0.425323 Eh
Thermal correction to Enthalpy 0.426267 Eh
Thermal correction to Gibbs Free Energy 0.350823 Eh
Sum of electronic and zero-point Energies -921.734466 Eh
Sum of electronic and thermal Energies -921.712990 Eh
Sum of electronic and thermal Enthalpies -921.712046 Eh
Sum of electronic and thermal Free Energies -921.787490 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4699 0.2320 -0.3188 0.6134

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.2027 -129.4190 -127.7428 -5.0754 10.2566 3.5536

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