GENERAL INFO

Title: 000032082
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19847
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 18 N 2 O 5
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: -1142.76246636 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8860 -0.5099 1.0134 5.9943

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.6177 -144.6013 -138.5143 1.0426 3.1890 -2.0737

JOB |

Energies

Energy Value Units
SCF Done: -1142.76241810 Eh
Zero-point correction 0.322846 Eh
Thermal correction to Energy 0.346756 Eh
Thermal correction to Enthalpy 0.347701 Eh
Thermal correction to Gibbs Free Energy 0.266393 Eh
Sum of electronic and zero-point Energies -1142.439572 Eh
Sum of electronic and thermal Energies -1142.415662 Eh
Sum of electronic and thermal Enthalpies -1142.414718 Eh
Sum of electronic and thermal Free Energies -1142.496025 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8658 -0.3363 -1.1860 5.9940

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.8715 -145.2582 -137.7154 -0.1507 3.2877 0.0650

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