GENERAL INFO

Title: 000058028
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35602
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: -997.279203452 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7197 -3.1422 0.2510 4.8757

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.3322 -122.3115 -136.3623 12.1254 7.3772 0.1157

JOB |

Energies

Energy Value Units
SCF Done: -997.279176304 Eh
Zero-point correction 0.407662 Eh
Thermal correction to Energy 0.429983 Eh
Thermal correction to Enthalpy 0.430927 Eh
Thermal correction to Gibbs Free Energy 0.354274 Eh
Sum of electronic and zero-point Energies -996.871515 Eh
Sum of electronic and thermal Energies -996.849193 Eh
Sum of electronic and thermal Enthalpies -996.848249 Eh
Sum of electronic and thermal Free Energies -996.924902 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5062 3.3645 0.4010 4.8759

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.3881 -120.0515 -136.7157 15.5011 -4.5157 0.6638

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