GENERAL INFO

Title: 000038781
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24686
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 18 N 2 O 6
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: -1217.99077939 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5951 0.9584 -3.2918 6.5620

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.1635 -145.8985 -157.8517 8.9330 -18.6757 7.0665

JOB |

Energies

Energy Value Units
SCF Done: -1217.99074224 Eh
Zero-point correction 0.328601 Eh
Thermal correction to Energy 0.352884 Eh
Thermal correction to Enthalpy 0.353828 Eh
Thermal correction to Gibbs Free Energy 0.271129 Eh
Sum of electronic and zero-point Energies -1217.662141 Eh
Sum of electronic and thermal Energies -1217.637858 Eh
Sum of electronic and thermal Enthalpies -1217.636914 Eh
Sum of electronic and thermal Free Energies -1217.719613 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5467 -2.0440 2.8486 6.5619

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.1849 -151.6174 -152.7082 -13.8003 14.8518 9.4695

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