GENERAL INFO

Title: 000068648
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43364
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 28 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: -923.334307775 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1603 2.5182 1.5075 4.3129

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.5382 -129.1324 -130.8915 16.9219 6.3164 0.5245

JOB |

Energies

Energy Value Units
SCF Done: -923.334266844 Eh
Zero-point correction 0.422386 Eh
Thermal correction to Energy 0.446696 Eh
Thermal correction to Enthalpy 0.447640 Eh
Thermal correction to Gibbs Free Energy 0.364844 Eh
Sum of electronic and zero-point Energies -922.911881 Eh
Sum of electronic and thermal Energies -922.887571 Eh
Sum of electronic and thermal Enthalpies -922.886627 Eh
Sum of electronic and thermal Free Energies -922.969423 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2738 2.6611 0.8965 4.3131

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.8771 -130.5289 -130.9984 16.6414 2.5629 0.0294

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