GENERAL INFO

Title: 000045980
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31569
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: -923.720409023 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.8584 -0.0043 -0.7048 9.8835

Quadrupole moment

XX YY ZZ XY XZ YZ
-30.2109 -106.3758 -125.3475 -0.1242 -10.2554 0.0271

JOB |

Energies

Energy Value Units
SCF Done: -923.720394732 Eh
Zero-point correction 0.432814 Eh
Thermal correction to Energy 0.456716 Eh
Thermal correction to Enthalpy 0.457660 Eh
Thermal correction to Gibbs Free Energy 0.379912 Eh
Sum of electronic and zero-point Energies -923.287580 Eh
Sum of electronic and thermal Energies -923.263679 Eh
Sum of electronic and thermal Enthalpies -923.262734 Eh
Sum of electronic and thermal Free Energies -923.340483 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.7908 0.0282 -0.5533 9.8065

Quadrupole moment

XX YY ZZ XY XZ YZ
-30.9115 -106.3746 -124.9649 -0.3966 -11.8487 0.1402

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