GENERAL INFO

Title: 000052086
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34176
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: -922.131957706 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0054 3.8909 1.4397 4.2688

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.0228 -126.1697 -129.3978 2.7539 -4.0392 -4.9264

JOB |

Energies

Energy Value Units
SCF Done: -922.131990407 Eh
Zero-point correction 0.403613 Eh
Thermal correction to Energy 0.426040 Eh
Thermal correction to Enthalpy 0.426985 Eh
Thermal correction to Gibbs Free Energy 0.347095 Eh
Sum of electronic and zero-point Energies -921.728378 Eh
Sum of electronic and thermal Energies -921.705950 Eh
Sum of electronic and thermal Enthalpies -921.705006 Eh
Sum of electronic and thermal Free Energies -921.784896 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2466 -3.7277 1.6656 4.2689

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.6529 -127.1642 -130.1690 2.2897 4.2624 5.0112

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