GENERAL INFO

Title: 000158943
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96789
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 34 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: -851.777403021 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9401 -0.4638 1.8347 2.1131

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.6902 -129.3726 -123.3731 -0.5811 -5.8556 -0.4264

JOB |

Energies

Energy Value Units
SCF Done: -851.777353003 Eh
Zero-point correction 0.484509 Eh
Thermal correction to Energy 0.508515 Eh
Thermal correction to Enthalpy 0.509459 Eh
Thermal correction to Gibbs Free Energy 0.431770 Eh
Sum of electronic and zero-point Energies -851.292844 Eh
Sum of electronic and thermal Energies -851.268838 Eh
Sum of electronic and thermal Enthalpies -851.267894 Eh
Sum of electronic and thermal Free Energies -851.345583 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0045 -0.6113 1.7551 2.1126

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.7690 -128.6718 -125.1677 -2.4766 4.8155 -2.1365

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