GENERAL INFO

Title: 000116440
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93559
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 12 N 1 O 6 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: -1386.64229003 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.2871 4.4069 3.2402 9.9295

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.4233 -135.7259 -128.1943 -13.8364 -3.8627 -6.4036

JOB |

Energies

Energy Value Units
SCF Done: -1386.64233142 Eh
Zero-point correction 0.239824 Eh
Thermal correction to Energy 0.260483 Eh
Thermal correction to Enthalpy 0.261427 Eh
Thermal correction to Gibbs Free Energy 0.189910 Eh
Sum of electronic and zero-point Energies -1386.402508 Eh
Sum of electronic and thermal Energies -1386.381849 Eh
Sum of electronic and thermal Enthalpies -1386.380905 Eh
Sum of electronic and thermal Free Energies -1386.452422 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.7364 0.6382 4.6768 9.9300

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.9163 -125.1118 -135.7587 -8.4289 -9.8376 -3.7510

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