GENERAL INFO

Title: 000231856
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/139749
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H20N2O5
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: -1143.94612546 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5945 4.4490 -1.7686 5.0462

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.9912 -110.0685 -144.4087 8.6811 -2.5959 6.0961

JOB |

Energies

Energy Value Units
SCF Done: -1143.94612736 Eh
Zero-point correction 0.346154 Eh
Thermal correction to Energy 0.370595 Eh
Thermal correction to Enthalpy 0.371539 Eh
Thermal correction to Gibbs Free Energy 0.290621 Eh
Sum of electronic and zero-point Energies -1143.599974 Eh
Sum of electronic and thermal Energies -1143.575532 Eh
Sum of electronic and thermal Enthalpies -1143.574588 Eh
Sum of electronic and thermal Free Energies -1143.655506 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6978 4.1801 2.2594 5.0459

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.3459 -108.3136 -145.0199 -7.9893 -3.3485 -1.6468

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