GENERAL INFO

Title: 000046621
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31021
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 29 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -923.697724272 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1897 8.8967 0.3186 10.3047

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.0464 -85.3002 -122.2752 -26.8492 0.4043 3.0551

JOB |

Energies

Energy Value Units
SCF Done: -923.697711614 Eh
Zero-point correction 0.436494 Eh
Thermal correction to Energy 0.461100 Eh
Thermal correction to Enthalpy 0.462045 Eh
Thermal correction to Gibbs Free Energy 0.380493 Eh
Sum of electronic and zero-point Energies -923.261218 Eh
Sum of electronic and thermal Energies -923.236611 Eh
Sum of electronic and thermal Enthalpies -923.235667 Eh
Sum of electronic and thermal Free Energies -923.317219 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2380 -9.3491 -0.1633 10.7177

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.7302 -84.7295 -122.3551 25.5171 -2.0284 2.0444

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