GENERAL INFO

Title: 000275381
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/192005
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H30N2O4
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: -1074.79595954 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8792 1.1720 3.4141 4.0695

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.6621 -148.3473 -149.9427 16.9541 -0.0802 4.8828

JOB |

Energies

Energy Value Units
SCF Done: -1074.79583722 Eh
Zero-point correction 0.452483 Eh
Thermal correction to Energy 0.479650 Eh
Thermal correction to Enthalpy 0.480594 Eh
Thermal correction to Gibbs Free Energy 0.389788 Eh
Sum of electronic and zero-point Energies -1074.343354 Eh
Sum of electronic and thermal Energies -1074.316187 Eh
Sum of electronic and thermal Enthalpies -1074.315243 Eh
Sum of electronic and thermal Free Energies -1074.406049 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2232 -0.6773 -3.3411 4.0699

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.4067 -154.8141 -144.4996 -11.8067 12.2127 -3.5634

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