GENERAL INFO

Title: 000080336
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50780
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 14 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: -1425.83008455 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.8459 0.0418 0.8693 7.8940

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.7248 -140.5911 -143.5008 -22.9339 -7.7231 -12.5175

JOB |

Energies

Energy Value Units
SCF Done: -1425.83015180 Eh
Zero-point correction 0.266245 Eh
Thermal correction to Energy 0.288381 Eh
Thermal correction to Enthalpy 0.289325 Eh
Thermal correction to Gibbs Free Energy 0.210924 Eh
Sum of electronic and zero-point Energies -1425.563907 Eh
Sum of electronic and thermal Energies -1425.541771 Eh
Sum of electronic and thermal Enthalpies -1425.540827 Eh
Sum of electronic and thermal Free Energies -1425.619228 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.7094 -1.3705 -1.0011 7.8940

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.3749 -142.9333 -135.1277 23.7761 -2.7063 -9.8064

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