GENERAL INFO

Title: 000056708
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36320
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: -997.285935083 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1120 -3.6700 -5.5592 6.9881

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.7284 -136.8375 -137.7945 14.3336 17.2661 -4.8859

JOB |

Energies

Energy Value Units
SCF Done: -997.285857890 Eh
Zero-point correction 0.403320 Eh
Thermal correction to Energy 0.427513 Eh
Thermal correction to Enthalpy 0.428457 Eh
Thermal correction to Gibbs Free Energy 0.347538 Eh
Sum of electronic and zero-point Energies -996.882538 Eh
Sum of electronic and thermal Energies -996.858345 Eh
Sum of electronic and thermal Enthalpies -996.857401 Eh
Sum of electronic and thermal Free Energies -996.938320 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2290 -4.2215 5.1041 6.9887

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.1834 -137.5583 -136.0685 -15.7438 14.7612 4.4627

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