GENERAL INFO

Title: 000052277
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34042
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 16 N 2 O 7
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: -1253.73235173 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1962 -1.2109 0.2749 1.7242

Quadrupole moment

XX YY ZZ XY XZ YZ
-185.7437 -150.3489 -144.5232 13.2122 -11.0749 6.7705

JOB |

Energies

Energy Value Units
SCF Done: -1253.73229798 Eh
Zero-point correction 0.305983 Eh
Thermal correction to Energy 0.328395 Eh
Thermal correction to Enthalpy 0.329339 Eh
Thermal correction to Gibbs Free Energy 0.249843 Eh
Sum of electronic and zero-point Energies -1253.426315 Eh
Sum of electronic and thermal Energies -1253.403903 Eh
Sum of electronic and thermal Enthalpies -1253.402959 Eh
Sum of electronic and thermal Free Energies -1253.482455 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1975 1.2348 -0.1162 1.7241

Quadrupole moment

XX YY ZZ XY XZ YZ
-186.5327 -153.5205 -140.9640 16.0656 5.8451 -3.6890

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