GENERAL INFO

Title: 000002998
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2229
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 27 N 1 O 3
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: -943.196563752 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7353 2.5187 2.8166 3.8494

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.7557 -117.8915 -132.7707 -13.7936 -3.7621 6.3888

JOB |

Energies

Energy Value Units
SCF Done: -943.196568757 Eh
Zero-point correction 0.410918 Eh
Thermal correction to Energy 0.435094 Eh
Thermal correction to Enthalpy 0.436038 Eh
Thermal correction to Gibbs Free Energy 0.352590 Eh
Sum of electronic and zero-point Energies -942.785650 Eh
Sum of electronic and thermal Energies -942.761475 Eh
Sum of electronic and thermal Enthalpies -942.760531 Eh
Sum of electronic and thermal Free Energies -942.843979 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6693 -2.5693 -2.7871 3.8493

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.4986 -118.1025 -132.9430 14.4303 3.9933 6.0032

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