GENERAL INFO

Title: 000270649
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172687
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H14N2O6
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: -1139.26477962 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1011 -6.2034 0.0125 6.2043

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.8884 -129.8664 -142.7434 0.6819 -47.2819 0.8043

JOB |

Energies

Energy Value Units
SCF Done: -1139.26487803 Eh
Zero-point correction 0.272920 Eh
Thermal correction to Energy 0.293366 Eh
Thermal correction to Enthalpy 0.294310 Eh
Thermal correction to Gibbs Free Energy 0.219465 Eh
Sum of electronic and zero-point Energies -1138.991958 Eh
Sum of electronic and thermal Energies -1138.971512 Eh
Sum of electronic and thermal Enthalpies -1138.970568 Eh
Sum of electronic and thermal Free Energies -1139.045413 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0075 6.2048 -0.0128 6.2048

Quadrupole moment

XX YY ZZ XY XZ YZ
-192.4003 -132.5212 -126.2325 0.1035 37.6355 0.0149

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