GENERAL INFO

Title: 000231709
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/139875
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H28N2O4
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: -1073.58953885 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0368 -1.0572 -1.3139 4.3749

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.5202 -132.0776 -138.5913 -0.1252 3.4776 -0.9067

JOB |

Energies

Energy Value Units
SCF Done: -1073.58953762 Eh
Zero-point correction 0.429793 Eh
Thermal correction to Energy 0.456742 Eh
Thermal correction to Enthalpy 0.457686 Eh
Thermal correction to Gibbs Free Energy 0.369132 Eh
Sum of electronic and zero-point Energies -1073.159744 Eh
Sum of electronic and thermal Energies -1073.132795 Eh
Sum of electronic and thermal Enthalpies -1073.131851 Eh
Sum of electronic and thermal Free Energies -1073.220406 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9755 1.3451 1.2336 4.3745

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.4360 -132.3851 -138.2214 -1.8110 -4.2633 -1.5247

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