GENERAL INFO

Title: 000128753
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67602
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 16 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: -1216.67228353 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0024 -4.5054 2.3519 5.0823

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.9800 -133.0153 -153.8100 0.0276 0.0279 -9.8446

JOB |

Energies

Energy Value Units
SCF Done: -1216.67223462 Eh
Zero-point correction 0.301914 Eh
Thermal correction to Energy 0.327050 Eh
Thermal correction to Enthalpy 0.327995 Eh
Thermal correction to Gibbs Free Energy 0.243474 Eh
Sum of electronic and zero-point Energies -1216.370321 Eh
Sum of electronic and thermal Energies -1216.345184 Eh
Sum of electronic and thermal Enthalpies -1216.344240 Eh
Sum of electronic and thermal Free Energies -1216.428760 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1747 -0.0991 -2.8980 5.0829

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.5024 -135.9769 -150.3130 0.0618 12.7382 0.2348

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