GENERAL INFO

Title: 000005474
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2774
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 24 N 2 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: -996.088570695 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1866 0.5751 1.2700 3.4783

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.4188 -121.0187 -133.4552 3.1784 9.8869 -12.0314

JOB |

Energies

Energy Value Units
SCF Done: -996.088534143 Eh
Zero-point correction 0.383140 Eh
Thermal correction to Energy 0.406189 Eh
Thermal correction to Enthalpy 0.407133 Eh
Thermal correction to Gibbs Free Energy 0.328590 Eh
Sum of electronic and zero-point Energies -995.705394 Eh
Sum of electronic and thermal Energies -995.682345 Eh
Sum of electronic and thermal Enthalpies -995.681401 Eh
Sum of electronic and thermal Free Energies -995.759944 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3316 -0.2532 -0.9683 3.4787

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.7501 -113.6604 -143.5403 0.2795 11.5679 1.5521

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