GENERAL INFO

Title: 000013485
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9994
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 13 N 2 O 8 P 1
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: -1592.07007736 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0020 -1.0749 6.4641 6.5528

Quadrupole moment

XX YY ZZ XY XZ YZ
-247.8723 -150.5223 -141.9647 0.0197 -0.0183 -2.1786

JOB |

Energies

Energy Value Units
SCF Done: -1592.06998361 Eh
Zero-point correction 0.261570 Eh
Thermal correction to Energy 0.284121 Eh
Thermal correction to Enthalpy 0.285065 Eh
Thermal correction to Gibbs Free Energy 0.206701 Eh
Sum of electronic and zero-point Energies -1591.808414 Eh
Sum of electronic and thermal Energies -1591.785863 Eh
Sum of electronic and thermal Enthalpies -1591.784919 Eh
Sum of electronic and thermal Free Energies -1591.863283 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0029 6.0440 2.5299 6.5521

Quadrupole moment

XX YY ZZ XY XZ YZ
-247.8717 -141.8615 -149.7649 0.0050 0.0007 3.3857

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