GENERAL INFO

Title: 000213069
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/125043
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H26N2O4
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: -1072.48286287 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9735 2.8076 -0.1252 2.9743

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.2661 -121.6601 -140.4856 -4.0315 15.9612 -5.1954

JOB |

Energies

Energy Value Units
SCF Done: -1072.48277662 Eh
Zero-point correction 0.410946 Eh
Thermal correction to Energy 0.435194 Eh
Thermal correction to Enthalpy 0.436138 Eh
Thermal correction to Gibbs Free Energy 0.354532 Eh
Sum of electronic and zero-point Energies -1072.071830 Eh
Sum of electronic and thermal Energies -1072.047583 Eh
Sum of electronic and thermal Enthalpies -1072.046639 Eh
Sum of electronic and thermal Free Energies -1072.128244 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0629 -2.9425 0.4259 2.9738

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.1420 -124.6673 -141.3326 6.1039 -17.2921 -1.5687

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