GENERAL INFO

Title: 000128034
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66346
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 16 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: -1141.52871055 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1210 2.4761 6.4073 7.1891

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.3627 -125.6552 -145.7418 7.7059 -1.0146 8.4208

JOB |

Energies

Energy Value Units
SCF Done: -1141.52872356 Eh
Zero-point correction 0.296543 Eh
Thermal correction to Energy 0.321104 Eh
Thermal correction to Enthalpy 0.322048 Eh
Thermal correction to Gibbs Free Energy 0.239771 Eh
Sum of electronic and zero-point Energies -1141.232181 Eh
Sum of electronic and thermal Energies -1141.207620 Eh
Sum of electronic and thermal Enthalpies -1141.206675 Eh
Sum of electronic and thermal Free Energies -1141.288952 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1275 -3.6582 -5.8107 7.1883

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.6925 -129.6029 -145.8677 -2.3814 -7.7102 7.4052

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