GENERAL INFO

Title: 000257065
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162095
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: -1072.47797440 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9296 -2.0706 0.8322 3.6828

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.5712 -128.9788 -139.5018 -1.1497 -5.5075 -0.7078

JOB |

Energies

Energy Value Units
SCF Done: -1072.47793389 Eh
Zero-point correction 0.410993 Eh
Thermal correction to Energy 0.435349 Eh
Thermal correction to Enthalpy 0.436294 Eh
Thermal correction to Gibbs Free Energy 0.355049 Eh
Sum of electronic and zero-point Energies -1072.066941 Eh
Sum of electronic and thermal Energies -1072.042584 Eh
Sum of electronic and thermal Enthalpies -1072.041640 Eh
Sum of electronic and thermal Free Energies -1072.122885 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6337 -2.4898 -0.6580 3.6836

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.0118 -128.5062 -139.2780 1.5762 -6.0586 -0.6538

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