GENERAL INFO

Title: 000066698
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39238
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 14 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: -1064.20618120 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.0670 4.0037 -1.9181 8.3457

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.9885 -110.8947 -128.0477 -7.9380 -4.7005 -0.8204

JOB |

Energies

Energy Value Units
SCF Done: -1064.20618524 Eh
Zero-point correction 0.268498 Eh
Thermal correction to Energy 0.288910 Eh
Thermal correction to Enthalpy 0.289854 Eh
Thermal correction to Gibbs Free Energy 0.217288 Eh
Sum of electronic and zero-point Energies -1063.937688 Eh
Sum of electronic and thermal Energies -1063.917275 Eh
Sum of electronic and thermal Enthalpies -1063.916331 Eh
Sum of electronic and thermal Free Energies -1063.988897 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.9103 4.2441 1.9702 8.3455

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.0658 -110.7978 -129.1486 7.1435 -6.6822 -0.7324

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