GENERAL INFO

Title: 000028973
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22716
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: -996.082684412 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7494 1.4744 0.6290 1.7694

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.1171 -115.7781 -133.7814 -21.8877 -1.3940 -5.8119

JOB |

Energies

Energy Value Units
SCF Done: -996.082693858 Eh
Zero-point correction 0.382237 Eh
Thermal correction to Energy 0.406162 Eh
Thermal correction to Enthalpy 0.407106 Eh
Thermal correction to Gibbs Free Energy 0.327340 Eh
Sum of electronic and zero-point Energies -995.700457 Eh
Sum of electronic and thermal Energies -995.676532 Eh
Sum of electronic and thermal Enthalpies -995.675588 Eh
Sum of electronic and thermal Free Energies -995.755353 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8140 -1.4051 0.7039 1.7699

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.3496 -116.9338 -134.2796 -21.9485 2.2863 4.8796

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