GENERAL INFO

Title: 000054140
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34969
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: -923.287930933 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2177 0.9425 -0.3790 1.0389

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.2671 -121.8970 -126.1700 9.7628 2.2257 -1.2617

JOB |

Energies

Energy Value Units
SCF Done: -923.287850869 Eh
Zero-point correction 0.421755 Eh
Thermal correction to Energy 0.445176 Eh
Thermal correction to Enthalpy 0.446120 Eh
Thermal correction to Gibbs Free Energy 0.367144 Eh
Sum of electronic and zero-point Energies -922.866096 Eh
Sum of electronic and thermal Energies -922.842675 Eh
Sum of electronic and thermal Enthalpies -922.841731 Eh
Sum of electronic and thermal Free Energies -922.920707 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3464 -0.9031 -0.3797 1.0391

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.5951 -124.7455 -126.0882 10.2634 -1.9361 1.3358

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