GENERAL INFO

Title: 000039827
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26080
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 26 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: -997.278024695 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9351 -3.6172 1.7770 4.4706

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.3874 -134.5751 -130.8564 7.4038 4.1662 5.2455

JOB |

Energies

Energy Value Units
SCF Done: -997.278040571 Eh
Zero-point correction 0.404082 Eh
Thermal correction to Energy 0.428291 Eh
Thermal correction to Enthalpy 0.429235 Eh
Thermal correction to Gibbs Free Energy 0.345906 Eh
Sum of electronic and zero-point Energies -996.873959 Eh
Sum of electronic and thermal Energies -996.849750 Eh
Sum of electronic and thermal Enthalpies -996.848806 Eh
Sum of electronic and thermal Free Energies -996.932134 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8314 3.1922 -1.3320 4.4700

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.5064 -131.5957 -131.1702 -8.5854 -3.0695 5.4468

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