GENERAL INFO

Title: 000073802
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43297
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 12 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: -1063.07485986 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.9400 -8.4563 -0.6724 12.3242

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.1200 -140.9390 -128.4843 -29.8550 -0.8527 -2.2646

JOB |

Energies

Energy Value Units
SCF Done: -1063.07489653 Eh
Zero-point correction 0.246029 Eh
Thermal correction to Energy 0.265487 Eh
Thermal correction to Enthalpy 0.266432 Eh
Thermal correction to Gibbs Free Energy 0.197769 Eh
Sum of electronic and zero-point Energies -1062.828868 Eh
Sum of electronic and thermal Energies -1062.809409 Eh
Sum of electronic and thermal Enthalpies -1062.808465 Eh
Sum of electronic and thermal Free Energies -1062.877127 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.7175 -8.7118 0.0037 12.3244

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.5488 -143.2009 -128.2953 29.6821 -0.0590 0.0224

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