GENERAL INFO

Title: 000107598
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84893
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 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: -1158.83994172 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5898 0.5552 -0.6377 2.7244

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.7183 -163.1146 -138.3212 -7.6762 2.0838 -6.4338

JOB |

Energies

Energy Value Units
SCF Done: -1158.83996843 Eh
Zero-point correction 0.315452 Eh
Thermal correction to Energy 0.337099 Eh
Thermal correction to Enthalpy 0.338044 Eh
Thermal correction to Gibbs Free Energy 0.261594 Eh
Sum of electronic and zero-point Energies -1158.524517 Eh
Sum of electronic and thermal Energies -1158.502869 Eh
Sum of electronic and thermal Enthalpies -1158.501925 Eh
Sum of electronic and thermal Free Energies -1158.578374 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5790 0.5927 0.6482 2.7245

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.6238 -163.0739 -138.6473 7.5581 1.5059 6.8695

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