GENERAL INFO

Title: 000089289
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58284
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 17 N 3 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: -1272.82714125 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.6326 -6.2366 -0.4555 9.1156

Quadrupole moment

XX YY ZZ XY XZ YZ
-188.3586 -163.6528 -146.0662 -4.9427 6.6640 -1.6896

JOB |

Energies

Energy Value Units
SCF Done: -1272.82716349 Eh
Zero-point correction 0.328536 Eh
Thermal correction to Energy 0.352297 Eh
Thermal correction to Enthalpy 0.353241 Eh
Thermal correction to Gibbs Free Energy 0.274130 Eh
Sum of electronic and zero-point Energies -1272.498628 Eh
Sum of electronic and thermal Energies -1272.474867 Eh
Sum of electronic and thermal Enthalpies -1272.473923 Eh
Sum of electronic and thermal Free Energies -1272.553033 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.7486 -6.0468 0.9860 9.1148

Quadrupole moment

XX YY ZZ XY XZ YZ
-188.8996 -162.9423 -145.2490 3.5460 3.0971 2.0909

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